BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMO

Number of entries in BioLiP:

Chemical formula:

C13 H27 N4 O8 P

InChI:

InChI=1S/C13H27N4O8P/c1-13(2,8-25-26(22,23)24)11(20)12(21)17-4-3-9(18)15-5-6-16-10(19)7-14/h11,20H,3-8,14H2,1-2H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)

InChIKey:

ZCWBBGZAVLIBIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CN
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CN
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CN)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)CN
OpenEye OEToolkits 2.0.7	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CN)O

Name:

N-[2-(glycylamino)ethyl]-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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).