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Summary Geometry Related PDB entries

LLS

Summary

Name:	(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
Formula:	C19 H12 Cl2 N4 O3
Formal charge:	0
Formula weight:	415.23 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1
InChIKey	InChI	1.03	VIQXILLOJLATEF-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(c(O)c1[C@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
SMILES	CACTVS	3.385	Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)[C@@H]4c5ccccc5C(=O)O4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)C4c5ccccc5C(=O)O4

222415

数据于2024-07-10公开中

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