BioLiP

PDB

BioLiP

PDB CCD ID:

PN9

Number of entries in BioLiP:

Chemical formula:

C13 H19 N2 O7 P S

InChI:

InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+

InChIKey:

UNHRYMFMFMQCNK-JNVWRRHBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSCCC(=[NH+]C=C1C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
OpenEye OEToolkits 2.0.7	CC1=C(C(=C[NH+]=C(CCSC)C(=O)O)C(=CN1)COP(=O)(O)O)[O-]
OpenEye OEToolkits 2.0.7	CC1=C(/C(=C\[NH+]=C(/CCSC)\C(=O)O)/C(=CN1)COP(=O)(O)O)[O-]
CACTVS 3.385	CSCCC(=[NH+]\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)[O-])C(O)=O
ACDLabs 12.01	O=C(O)C(\CCSC)=[NH+]\C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O

Name:

(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate;
PLP-Met adduct intermediate in zwitterionic form

ZINC:

ZINC000058638491

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).