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Summary Geometry Related PDB entries

YQG

Summary

Name:	N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
Formula:	C20 H16 Cl N7 O3 S
Formal charge:	0
Formula weight:	469.904 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-(8-chloranyl-2-methyl-5-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-c]quinazolin-9-yl)-3-methyl-phenyl]-1~{H}-imidazole-2-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl)c1ncc[NH]1
InChI	InChI	1.03	InChI=1S/C20H16ClN7O3S/c1-10-7-12(27-32(30,31)19-22-5-6-23-19)3-4-13(10)14-8-15-17(9-16(14)21)25-20(29)28-18(15)24-11(2)26-28/h3-9,27H,1-2H3,(H,22,23)(H,25,29)
InChIKey	InChI	1.03	MJDFVGVHKKUOFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C
SMILES	CACTVS	3.385	Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](=O)(=O)c5[nH]ccn5)cc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)c5[nH]ccn5

223532

PDB entries from 2024-08-07

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