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Summary Geometry Related PDB entries

CFJ

Summary

Name:	(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
Formula:	C25 H26 Cl N5 O4
Formal charge:	0
Formula weight:	495.958 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
OpenEye OEToolkits	2.0.6	(3~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)-~{N}'-[1,3-diethyl-2,4-bis(oxidanylidene)quinazolin-6-yl]-3-methyl-pentanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC
InChI	InChI	1.03	InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1
InChIKey	InChI	1.03	BOZDOTVXHRNQKE-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
SMILES	CACTVS	3.385	CCN1C(=O)N(CC)c2ccc(NC(=O)C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)Nc3ccc(c(c3)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.6	CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc(c(c3)Cl)C#N

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