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BioLiP

PDB CCD ID: 783
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N3 O2
InChI: InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
InChIKey: MINVOLKUPZPDNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4
CACTVS 3.341COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]
ACDLabs 10.04[O-]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)\C(=[NH2+])N
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE;
CRA_14783
DrugBank: DB07229
ZINC: ZINC000002047587
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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