BioLiP

PDB

BioLiP

PDB CCD ID:

N5F

Number of entries in BioLiP:

Chemical formula:

C14 H21 N2 O9 P

InChI:

InChI=1S/C14H21N2O9P/c1-8-13(19)10(9(5-15-8)7-25-26(22,23)24)6-16-11(14(20)21)3-2-4-12(17)18/h5,11,16,19H,2-4,6-7H2,1H3,(H,17,18)(H,20,21)(H2,22,23,24)/t11-/m0/s1

InChIKey:

VAICOQQXLDOKQG-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC(=O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(=O)O)C(=O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCC(O)=O)C(O)=O)c1O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCC(O)=O)C(O)=O)c1O

Name:

(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid

ZINC:

ZINC000058650927

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).