Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

TVL

Summary
Name:[(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C31 H34 N2 O3
Formal charge:0
Formula weight:482.613 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1'R)-6'-hydroxy-1'-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits2.0.7[(1~{R})-1-[4-[2-[(2~{R})-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1CCCN1CCOc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C31H34N2O3/c1-22-6-5-17-32(22)18-19-36-27-12-9-23(10-13-27)29-28-14-11-26(34)20-25(28)21-31(15-16-31)33(29)30(35)24-7-3-2-4-8-24/h2-4,7-14,20,22,29,34H,5-6,15-19,21H2,1H3/t22-,29-/m1/s1
InChIKeyInChI1.06OHGGEJWEOMFUHC-KPURRNSFSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCCN1CCOc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILESCACTVS3.385C[CH]1CCCN1CCOc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CCCN1CCOc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CC1CCCN1CCOc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon