BioLiP

PDB

BioLiP

PDB CCD ID:

SH2

Number of entries in BioLiP:

Chemical formula:

C18 H26 N2 O6

InChI:

InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1

InChIKey:

WTOXXQQUHIAOIP-INIZCTEOSA-N

SMILES:

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

Name:

(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide

ZINC:

ZINC000098209405

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).