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Summary Geometry Related PDB entries

P3O

Summary

Name:	3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
Formula:	C23 H21 Cl N4 O2
Formal charge:	0
Formula weight:	420.891 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
OpenEye OEToolkits	2.0.7	3-[[3-[(4-chlorophenyl)methyl]-1-methyl-2,4-bis(oxidanylidene)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
InChI	InChI	1.03	InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3
InChIKey	InChI	1.03	OUHFVWVTONSREN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3
SMILES	CACTVS	3.385	CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl

223532

数据于2024-08-07公开中

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