BioLiP

PDB

BioLiP

PDB CCD ID:

QJG

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N2 O4

InChI:

InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1

InChIKey:

REGCRCQNLPXESK-MADCSZMMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@H](N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O
CACTVS 3.385	C[CH]1C[CH](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
OpenEye OEToolkits 2.0.7	CC1CC(N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O
ACDLabs 12.01	OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
CACTVS 3.385	C[C@H]1C[C@H](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O

Name:

(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid

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).