BioLiP

PDB

BioLiP

PDB CCD ID:

C6P

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O7 P S

InChI:

InChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1

InChIKey:

FPVGQJHHLSVHOT-VIFPVBQESA-N

SMILES:

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

Name:

N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE;
4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM

ZINC:

ZINC000016052506

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).