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Summary Geometry Related PDB entries

D01

Summary

Name:	2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
Synonyms:	2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
Formula:	C20 H17 Cl N4 O4 S2
Formal charge:	0
Formula weight:	476.956 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide
OpenEye OEToolkits	1.5.0	[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-oxidothieno[4,5-b]pyridin-4-ium-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4sc3ccc[n+]([O-])c3c4)CC5
SMILES_CANONICAL	CACTVS	3.341	[O-][n+]1cccc2sc(cc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES	CACTVS	3.341	[O-][n+]1cccc2sc(cc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]
InChI	InChI	1.03	InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
InChIKey	InChI	1.03	DHDQMXPAANQKDC-UHFFFAOYSA-N

218853

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