BioLiP

PDB

BioLiP

PDB CCD ID:

IT1

Number of entries in BioLiP:

Chemical formula:

C14 H22 N3 O7 P

InChI:

InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1

InChIKey:

YQSOQJORMNSDJL-QFULYMJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCC[C@@H](C(=O)O)N)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O
ACDLabs 12.01	c1(ncc(c(c1O)\C=N\CCCCC(N)C(O)=O)COP(=O)(O)O)C
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O)N)O

Name:

(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic 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).