BioLiP

PDB

BioLiP

PDB CCD ID:

CDV

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O3

InChI:

InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

InChIKey:

JDXMIYHOSFNZKO-SCSAIBSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)O)NC(=O)N
ACDLabs 10.04	O=C(O)C(NC(=O)N)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)[C@H](C(=O)O)NC(=O)N
CACTVS 3.341	CC(C)[CH](NC(N)=O)C(O)=O
CACTVS 3.341	CC(C)[C@@H](NC(N)=O)C(O)=O

Name:

3-METHYL-2-UREIDO-BUTYRIC ACID;
N-CARBAMYL-D-VALINE

ChEMBL:

CHEMBL187835

DrugBank:

DB01847

ZINC:

ZINC000082069927

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).