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BioLiP

PDB CCD ID: 762
Number of entries in BioLiP: 3
Chemical formula: C20 H15 Cl N4 O
InChI: InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
InChIKey: RPGVMAPDADAHPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1cc2nc([nH]c2cc1Cl)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl
ACDLabs 10.04[O-]c4c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)\C(=[NH2+])N
Name:3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
CRA_10762
DrugBank: DB02366
ZINC: ZINC000005974814
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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