BioLiP

PDB

BioLiP

PDB CCD ID:

5OW

Number of entries in BioLiP:

Chemical formula:

C17 H27 N4 O9 P S

InChI:

InChI=1S/C17H27N4O9PS/c1-9-14(22)13(10(6-20-9)7-30-31(27,28)29)15(21-12(8-32)17(25)26)19-5-3-2-4-11(18)16(23)24/h6,11-12,22,32H,2-5,7-8,18H2,1H3,(H,19,21)(H,23,24)(H,25,26)(H2,27,28,29)/t11-,12-/m0/s1

InChIKey:

TVEKNDBIWFZVKM-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1c(c(c(cn1)COP(=O)(O)O)C(=NC(CS)C(=O)O)NCCCCC(C(=O)O)N)O
OpenEye OEToolkits 2.0.4	Cc1c(c(c(cn1)COP(=O)(O)O)/C(=N/[C@@H](CS)C(=O)O)/NCCCC[C@@H](C(=O)O)N)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[CH](N)C(O)=O)=N[CH](CS)C(O)=O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(c1O)C(NCCCC[C@H](N)C(O)=O)=N[C@@H](CS)C(O)=O

Name:

(2~{S})-2-azanyl-6-[[(~{Z})-~{C}-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-~{N}-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbonimidoyl]amino]hexanoic acid

ZINC:

ZINC000584904909

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).