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Summary Geometry Related PDB entries

XUE

Summary

Name:	N-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl}-N-methylacetamide
Formula:	C28 H31 Cl N4 O4
Formal charge:	0
Formula weight:	523.023 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl}-N-methylacetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-4-cyano-phenyl)methyl]-2-[7-[1-(2-methoxyethanoyl)piperidin-4-yl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(COC)N1CCC(CC1)c1ccc2CCN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
InChI	InChI	1.06	InChI=1S/C28H31ClN4O4/c1-31(16-19-3-4-23(15-30)25(29)13-19)26(34)17-33-12-9-21-5-6-22(14-24(21)28(33)36)20-7-10-32(11-8-20)27(35)18-37-2/h3-6,13-14,20H,7-12,16-18H2,1-2H3
InChIKey	InChI	1.06	IRBLNQWOWNBZLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
SMILES	CACTVS	3.385	COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2CCc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2CCc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC

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PDB entries from 2026-02-11

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