BioLiP

PDB

BioLiP

PDB CCD ID:

A1LX0

Number of entries in BioLiP:

Chemical formula:

C17 H27 N4 O8 P2 S

InChI:

InChI=1S/C17H26N4O8P2S/c1-10-14(6-7-28-31(26,27)29-30(23,24)25)32-17(15(22)12-4-3-5-12)21(10)9-13-8-19-11(2)20-16(13)18/h8,12,15,22H,3-7,9H2,1-2H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t15-/m1/s1

InChIKey:

FVAVQECWBZFMTG-OAHLLOKOSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)C3CCC3)c(N)n1
OpenEye OEToolkits 2.0.7	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385	Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)C3CCC3)c(N)n1

Name:

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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).