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BioLiP

PDB CCD ID: 696
Number of entries in BioLiP: 5
Chemical formula: C21 H17 N3 O
InChI: InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
CRA_8696
ChEMBL: CHEMBL96433
DrugBank: DB03159
ZINC: ZINC000002047576
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).
  • 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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