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Summary Geometry Related PDB entries

4EQ

Summary

Name:	1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C19 H17 Cl N4 O5 S
Formal charge:	0
Formula weight:	448.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits	1.9.2	6-[[[bis(oxidanyl)-pyridin-3-yl-$l^{4}-sulfanyl]amino]methyl]-3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1H-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OS(O)(c1cnccc1)NCc2cc3c(cc2)N(C(N3)=O)c4cc(Cl)c(cc4O)O
InChI	InChI	1.03	InChI=1S/C19H17ClN4O5S/c20-13-7-16(18(26)8-17(13)25)24-15-4-3-11(6-14(15)23-19(24)27)9-22-30(28,29)12-2-1-5-21-10-12/h1-8,10,22,25-26,28-29H,9H2,(H,23,27)
InChIKey	InChI	1.03	SQXCHUIGGIEAOA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23
SMILES	CACTVS	3.385	Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cnc1)S(NCc2ccc3c(c2)NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cnc1)S(NCc2ccc3c(c2)NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O

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PDB entries from 2024-07-10

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