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SummaryGeometryRelated PDB entries

A1BV9

Summary
Name:[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C32 H33 F N2 O3
Formal charge:0
Formula weight:512.614 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
OpenEye OEToolkits3.1.0.0[(1~{R})-1-[4-[[(3~{S})-1-(3-fluoranylpropyl)-2,3-dihydropyrrol-3-yl]methoxy]phenyl]-6-oxidanyl-spiro[1,4-dihydroisoquinoline-3,1'-cyclopropane]-2-yl]-phenyl-methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FCCCN1C=CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChIInChI1.06InChI=1S/C32H33FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-13,18-19,23,30,36H,4,14-17,20-22H2/t23-,30+/m0/s1
InChIKeyInChI1.06YVEUCNUGVRICLM-YUDQIZAISA-N
SMILES_CANONICALCACTVS3.385Oc1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[C@@H]6CN(CCCF)C=C6)cc5
SMILESCACTVS3.385Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)c5ccc(OC[CH]6CN(CCCF)C=C6)cc5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)C(=O)N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)OC[C@@H]6CN(C=C6)CCCF
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5ccc(cc5)OCC6CN(C=C6)CCCF

247536

PDB entries from 2026-01-14

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