SEQ2FUN

BioLiP

PDB CCD ID: RAV
Number of entries in BioLiP: 1
Chemical formula: C11 H18 N2 O3
InChI: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m0/s1
InChIKey: WEXRUCMBJFQVBZ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC[CH](C)C1(CC)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.7.0CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC
CACTVS 3.370CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.7.0CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
ACDLabs 12.01O=C1NC(=O)NC(=O)C1(C(C)CCC)CC
Name:5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione;
Pentobarbital
ZINC: ZINC000013545636

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).