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BioLiP

PDB CCD ID: 334
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Br N4 O
InChI: InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
CACTVS 3.341Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
ACDLabs 10.04Brc3cc(cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE;
CRA_9334
ChEMBL: CHEMBL95097
DrugBank: DB02288
ZINC: ZINC000013863698
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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