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BioLiP

PDB CCD ID: CDV
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NC(=O)N
ACDLabs 10.04O=C(O)C(NC(=O)N)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)O)NC(=O)N
CACTVS 3.341CC(C)[CH](NC(N)=O)C(O)=O
CACTVS 3.341CC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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