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SummaryGeometryRelated PDB entries

QN9

Summary
Name:(4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C28 H31 Cl N4 O4
Formal charge:0
Formula weight:523.023 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-oxidanylidene-2-[4-(3-oxidanylpropyl)piperazin-1-yl]ethyl]-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCCCN1CCN(CC1)C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C28H31ClN4O4/c29-21-6-7-25-23(16-21)28(8-15-37-25,17-26(35)33-12-10-32(11-13-33)9-3-14-34)27(36)31-24-19-30-18-20-4-1-2-5-22(20)24/h1-2,4-7,16,18-19,34H,3,8-15,17H2,(H,31,36)/t28-/m0/s1
InChIKeyInChI1.06WROWCVDJFRRWBJ-NDEPHWFRSA-N
SMILES_CANONICALCACTVS3.385OCCCN1CCN(CC1)C(=O)C[C@]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45
SMILESCACTVS3.385OCCCN1CCN(CC1)C(=O)C[C]2(CCOc3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCCO
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCCO

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PDB entries from 2024-07-10

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