BioLiP

PDB

BioLiP

PDB CCD ID:

X57

Number of entries in BioLiP:

Chemical formula:

C10 H14 F N3 O5

InChI:

InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1

InChIKey:

NOCLDVJNWBTORY-FXQIFTODSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N
CACTVS 3.385	CC1=C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C(N)=O
OpenEye OEToolkits 2.0.7	CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O)N
OpenEye OEToolkits 2.0.7	CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O)N
CACTVS 3.385	CC1=C[CH](N(C[CH]1NO[CH](F)C(O)=O)C=O)C(N)=O

Name:

(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic 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).