BioLiP

PDB

BioLiP

PDB CCD ID:

PLI

Number of entries in BioLiP:

Chemical formula:

C11 H15 N2 O7 P

InChI:

InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+

InChIKey:

ADVVJYVQWSKPQC-ZAQQZXBOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0	CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.341	CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O
ACDLabs 10.04	O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C

Name:

(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID

ZINC:

ZINC000058638361

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).