Structural Complex
Chemical ID: A1E0F
IUPAC Name: Asimadoline
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CN1CCCC1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChI: InChI=1S/C26H28N2O/c29-26(25(22-14-6-2-7-15-22)23-16-8-3-9-17-23)27-24(20-28-18-10-11-19-28)21-12-4-1-5-13-21/h1-9,12-17,24-25H,10-11,18-20H2,(H,27,29)/t24-/m1/s1
InChI Key: WRBWBHQPQJQJCK-XMMPIXPASA-N
Physiochemical Descriptor:
Formula: C27 H30 N2 O2
Molecular weight: 414.539
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-methyl-~{N}-[(1~{S})-2-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1-phenyl-ethyl]-2,2-diphenyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey InChI 1.06 JHLHNYVMZCADTC-LOSJGSFVSA-N
SMILES_CANONICAL CACTVS 3.385 CN([C@H](CN1CC[C@H](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES CACTVS 3.385 CN([CH](CN1CC[CH](O)C1)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN([C@H](CN1CC[C@@H](C1)O)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CN(C(CN1CCC(C1)O)c2ccccc2)C(=O)C(c3ccccc3)c4ccccc4
Chemical Database Mapping
Database Reference ID
DrugBank DB05104
PubChem 179340
ZINC ZINC000003800054
SureChEMBL SCHEMBL155020
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