BioLiP

PDB

BioLiP

PDB CCD ID:

3V9

Number of entries in BioLiP:

Chemical formula:

C17 H25 N2 O9 P

InChI:

InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1

InChIKey:

BHYGBZMPSWVNBD-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
CACTVS 3.385	CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1

Name:

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

ZINC:

ZINC000584904635

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).