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BioLiP

PDB CCD ID: 132
Number of entries in BioLiP: 4
Chemical formula: C21 H17 Cl N3 O
InChI: InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
Name:6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE
DrugBank: DB03865
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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