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Summary Geometry Related PDB entries

Y8X

Summary

Name:	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
Formula:	C15 H13 Cl N2 O
Formal charge:	0
Formula weight:	272.73 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
OpenEye OEToolkits	2.0.7	(2~{S})-5-chloranyl-2-(3-methylphenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1
InChI	InChI	1.06	InChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1
InChIKey	InChI	1.06	OBDBCXGMLSMARG-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2
SMILES	CACTVS	3.385	Cc1cccc(c1)[CH]2NC(=O)c3c(Cl)cccc3N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C2Nc3cccc(c3C(=O)N2)Cl

227344

PDB entries from 2024-11-13

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