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SummaryGeometryRelated PDB entries

A1ASN

Summary
Name:[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]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-[(1-propylazetidin-3-yl)methoxy]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-[(1-propylazetidin-3-yl)methoxy]phenyl]spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCN1CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C31H34N2O3/c1-2-16-32-19-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)17-25(28)18-31(14-15-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,17,22,29,34H,2,14-16,18-21H2,1H3/t29-/m1/s1
InChIKeyInChI1.06LOIMCQIANZASAV-GDLZYMKVSA-N
SMILES_CANONICALCACTVS3.385CCCN1CC(COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILESCACTVS3.385CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCN1CC(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
SMILESOpenEye OEToolkits2.0.7CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O

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PDB entries from 2024-07-17

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