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SummaryGeometryRelated PDB entries

ZXH

Summary
Name:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
Formula:C23 H28 Cl N3 O3
Formal charge:0
Formula weight:429.94 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
OpenEye OEToolkits2.0.7~{N}-[7-chloranyl-6-[1-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
InChIInChI1.06InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1
InChIKeyInChI1.06AUWBKRNKWPJDOB-NZQKXSOJSA-N
SMILES_CANONICALCACTVS3.385C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
SMILESCACTVS3.385C[C]1(COC[CH]1O)N2CCC(CC2)c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@]1(COC[C@@H]1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5
SMILESOpenEye OEToolkits2.0.7CC1(COCC1O)N2CCC(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC5

221051

PDB entries from 2024-06-12

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