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BioLiP

PDB CCD ID: G30
Number of entries in BioLiP: 2
Chemical formula: C11 H9 F2 N O3
InChI: InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKey: QTWGHTBKFVANGX-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F
CACTVS 3.341OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
ACDLabs 10.04O=C(Nc1cc(F)ccc1F)C2C(C(=O)O)C2
CACTVS 3.341OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F
Name:(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
ChEMBL: CHEMBL1213403
DrugBank: DB07808
ZINC: ZINC000004105014
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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