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Summary Geometry Related PDB entries

QDR

Summary

Name:	2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
Formula:	C12 H12 N6 O S
Formal charge:	0
Formula weight:	288.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
OpenEye OEToolkits	1.7.2	2-[(3-azanyl-1H-1,2,4-triazol-5-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C
InChI	InChI	1.03	InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
InChIKey	InChI	1.03	QKVQIWSGFFADDR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
SMILES	CACTVS	3.370	Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
SMILES	OpenEye OEToolkits	1.7.2	Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N

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