BioLiP

PDB

BioLiP

PDB CCD ID:

6W5

Number of entries in BioLiP:

Chemical formula:

C14 H26 N3 O8 P

InChI:

InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1

InChIKey:

BHBIKTJIKWGGMD-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)C=C)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)C=C
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C
OpenEye OEToolkits 2.0.5	CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)C=C)O

Name:

[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen 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).