BioLiP

PDB

BioLiP

PDB CCD ID:

C0G

Number of entries in BioLiP:

Chemical formula:

C17 H24 N2 O5

InChI:

InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1

InChIKey:

CABNSQJZPOAZEV-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
CACTVS 3.385	CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6	CC(C)(C)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
OpenEye OEToolkits 2.0.6	CC(C)(C)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
ACDLabs 12.01	CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C

Name:

(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide

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).