BioLiP

PDB

BioLiP

PDB CCD ID:

01S

Number of entries in BioLiP:

Chemical formula:

C12 H22 N4 O5

InChI:

InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1

InChIKey:

FGSNBBSHVNLDMX-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCC(N)=O
CACTVS 3.352	CC(C)C[CH](C(=O)NO)C(=O)N[CH](C)C(=O)NCC(N)=O
ACDLabs 10.04	O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C

Name:

N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide

ChEMBL:

CHEMBL2372437

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).