BioLiP

PDB

BioLiP

PDB CCD ID:

E6D

Number of entries in BioLiP:

Chemical formula:

C17 H32 N2 O5

InChI:

InChI=1S/C17H32N2O5/c1-6-24-15(21)10-14(20)17(23)19-13(9-12(4)5)16(22)18-8-7-11(2)3/h11-14,20H,6-10H2,1-5H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1

InChIKey:

FGRTVYZNNRCSAS-KBPBESRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)O
CACTVS 3.385	CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(=O)NCCC(C)C
OpenEye OEToolkits 2.0.6	CCOC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)O
CACTVS 3.385	CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
ACDLabs 12.01	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC

Name:

ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate

ZINC:

ZINC000584905547

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).