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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 3AL
Number of entries in BioLiP: 1
Chemical formula: C4 H6 N4 O3
InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
InChIKey: POJWUDADGALRAB-SFOWXEAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=O)N[CH]1NC(=O)NC1=O
OpenEye OEToolkits 1.5.0[C@H]1(C(=O)NC(=O)N1)NC(=O)N
ACDLabs 10.04O=C(NC1C(=O)NC(=O)N1)N
OpenEye OEToolkits 1.5.0C1(C(=O)NC(=O)N1)NC(=O)N
CACTVS 3.341NC(=O)N[C@H]1NC(=O)NC1=O
Name:1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA;
(S)-ALLANTOIN
ChEMBL: CHEMBL1230080
ZINC: ZINC000001843029

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).
  • 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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