BioLiP

PDB

BioLiP

PDB CCD ID:

Y37

Number of entries in BioLiP:

Chemical formula:

C14 H18 F N2 O7 P

InChI:

InChI=1S/C14H18FN2O7P/c1-7-13(18)10(9(4-16-7)6-24-25(21,22)23)5-17-12-3-8(14(19)20)2-11(12)15/h3-4,8,11,17-18H,2,5-6H2,1H3,(H,19,20)(H2,21,22,23)/t8-,11-/m1/s1

InChIKey:

YUSFTNIOKSVGAN-LDYMZIIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@H]2F)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[CH](C[CH]2F)C(O)=O)c1O
ACDLabs 12.01	C1C(C(=CC1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H]2F)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2F)C(=O)O)O

Name:

(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-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).