Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
Contact Us
Search
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Showing structure for T3D2554: Baclofen
2284 -OEChem-03112016523D 26 26 0 1 0 0 0 0 0999 V2000 -4.5473 0.3707 0.2496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 2.7033 0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 1.8841 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -2.5594 0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.8066 -0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1730 -0.5082 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 0.3415 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -2.1882 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -1.0015 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 0.2456 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 1.6944 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.7277 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 0.5194 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.0326 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -0.8486 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 0.3970 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.1495 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.9637 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -2.2049 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.5948 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.6176 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -1.9245 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -2.4518 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -1.1136 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 1.1066 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 3.5802 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 19 10 16 14 8 18 13 3 4 15 20 21 11 5 1 12 9 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.18 2 -0.65 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 25 0.15 26 0.5 3 -0.57 4 -0.99 5 0.14 6 -0.14 7 0.06 8 0.27 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 6 6 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000008EC00000002 > <PUBCHEM_MMFF94_ENERGY> 30.1731 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18261404389473032853 12326174 3 17968363607300698338 13538477 17 18060414742221539623 14289901 80 18261122923771877435 15775835 57 18270967975982060573 16945 1 18411127052401013598 17357990 137 17702408185433880377 18186145 218 17749104457746384705 19026448 4 17967534563128481435 19765921 60 17913207838764028137 20339313 130 18339646616247994986 20559304 39 18271810090124322195 20645476 183 18201720695347379631 20671657 1 18412549829063599198 21041028 32 18266740173373858584 21296965 67 18046343037690271250 21501502 16 18271801371979469487 21524375 3 18055074517271892620 2255824 54 18410296899811126374 22854114 111 18340488966809052441 23419403 2 17552876738797768872 23552423 10 18342733052713819967 23557571 272 15482394157875624961 23598291 2 18055933008013956955 2748010 2 18049421670405942518 305870 269 18338793549970121136 3286 77 18041000583842534227 6049 1 17749382625355684791 6992083 37 17913492341682210851 7364860 26 18413670210196072178 81228 2 17398394131224610010 > <PUBCHEM_SHAPE_MULTIPOLES> 273.26 5.55 2.36 1.08 4.97 0.31 0.16 -0.01 -0.52 -3.22 -0.04 0.15 0.15 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.039 > <PUBCHEM_SHAPE_VOLUME> 160.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2554: Baclofen