BioLiP

PDB

BioLiP

PDB CCD ID:

HEN

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O10 P2

InChI:

InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+

InChIKey:

VKWJKURKEYQKKW-ZCOJICPHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\C[P](O)(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\CP(=O)(O)O)/C(=O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=CC[P](O)(O)=O)C(O)=O)c1O
ACDLabs 10.04	O=P(O)(O)C/C=C/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=CCP(=O)(O)O)C(=O)O)O

Name:

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID

DrugBank:

DB02328

ZINC:

ZINC000103544596

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).