BioLiP

PDB

BioLiP

PDB CCD ID:

SH3

Number of entries in BioLiP:

Chemical formula:

C18 H27 N2 O9 P

InChI:

InChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1

InChIKey:

OQCPPROGRWYIDC-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
OpenEye OEToolkits 1.7.6	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1

Name:

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

ZINC:

ZINC000098209406

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).