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BioLiP

PDB CCD ID: QJS
Number of entries in BioLiP: 1
Chemical formula: C19 H15 F N2 O3
InChI: InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1
InChIKey: LBCNHUJFDVBZDB-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F
CACTVS 3.385OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F
Name:5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid
ChEMBL: CHEMBL4085766
ZINC: ZINC000016035064
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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