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Summary Geometry Related PDB entries

LQX

Summary

Name:	1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
Formula:	C23 H26 N6 O4 S2
Formal charge:	0
Formula weight:	514.62 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3
InChIKey	InChI	1.06	IFWUBRBMMNTBRZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
SMILES	CACTVS	3.385	Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C

222415

数据于2024-07-10公开中

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