BioLiP

PDB

BioLiP

PDB CCD ID:

7X9

Number of entries in BioLiP:

Chemical formula:

C14 H12 F N O3

InChI:

InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1

InChIKey:

DPSPPJIUMHPXMA-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385	C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O
OpenEye OEToolkits 2.0.7	CC1CCc2cc(cc3c2N1C=C(C3=O)C(=O)O)F
CACTVS 3.385	C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

Name:

(12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

ChEMBL:

CHEMBL1572972

ZINC:

ZINC000000156820

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).