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BioLiP Library

PDB CCD ID: 4EQ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c(cc1Cl)N2C(=O)Nc3cc(CN[S](O)(O)c4cccnc4)ccc23
OpenEye OEToolkits 1.9.2c1cc(cnc1)S(NCc2ccc3c(c2)NC(=O)N3c4cc(c(cc4O)O)Cl)(O)O
ACDLabs 12.01OS(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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