BioLiP

PDB

BioLiP

PDB CCD ID:

QJC

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N3 O4

InChI:

InChI=1S/C11H12FN3O4/c12-5-11(10(18)19)1-2-15(6-11)9(17)7-3-8(16)14-13-4-7/h3-4H,1-2,5-6H2,(H,14,16)(H,18,19)/t11-/m0/s1

InChIKey:

JUCHDTFOJXKPLJ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2
CACTVS 3.385	OC(=O)[C@]1(CF)CCN(C1)C(=O)C2=CC(=O)NN=C2
OpenEye OEToolkits 2.0.7	C1CN(CC1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2
OpenEye OEToolkits 2.0.7	C1CN(C[C@]1(CF)C(=O)O)C(=O)C2=CC(=O)NN=C2
ACDLabs 12.01	O=C1C=C(C=NN1)C(=O)N1CCC(CF)(C1)C(=O)O

Name:

(3S)-3-(fluoromethyl)-1-(6-oxo-1,6-dihydropyridazine-4-carbonyl)pyrrolidine-3-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).