BioLiP

PDB

BioLiP

PDB CCD ID:

4EQ

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N4 O5 S

InChI:

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:

SQXCHUIGGIEAOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23
OpenEye OEToolkits 1.9.2	c1cc(cnc1)S(NCc2ccc3c(c2)NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O
ACDLabs 12.01	OS(O)(c1cnccc1)NCc2cc3c(cc2)N(C(N3)=O)c4cc(Cl)c(cc4O)O

Name:

1-(5-chloro-2,4-dihydroxyphenyl)-5-({[dihydroxy(pyridin-3-yl)-lambda~4~-sulfanyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

ZINC:

ZINC000584905032

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).