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BioLiP

PDB CCD ID: QVB
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Cl F N2 O2
InChI: InChI=1S/C18H16ClFN2O2/c1-9(2)24-15-6-4-3-5-10(15)16-11-7-12(19)13(20)8-14(11)22-17(16)18(21)23/h3-9,22H,1-2H3,(H2,21,23)
InChIKey: CNUHFUPIGPUPON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1ccccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl
CACTVS 3.385CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O
Name:5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide
ChEMBL: CHEMBL4796852
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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