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SummaryGeometryRelated PDB entries

TZ3

Summary
Name:{(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
Formula:C32 H36 N2 O2 S
Formal charge:0
Formula weight:512.705 Da
Component type:non-polymer

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCN1CCC(C1)CSc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C32H36N2O2S/c1-2-17-33-18-14-23(21-33)22-37-28-11-8-24(9-12-28)30-29-13-10-27(35)19-26(29)20-32(15-16-32)34(30)31(36)25-6-4-3-5-7-25/h3-13,19,23,30,35H,2,14-18,20-22H2,1H3/t23-,30+/m0/s1
InChIKeyInChI1.06FFOWVMHPRGKVKO-YUDQIZAISA-N
SMILES_CANONICALCACTVS3.385CCCN1CC[C@H](CSc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILESCACTVS3.385CCCN1CC[CH](CSc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCN1CC[C@@H](C1)CSc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCCN1CCC(C1)CSc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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건을2024-07-10부터공개중

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