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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: 0RZ
Number of entries in BioLiP: 2
Chemical formula: C11 H10 N2 O4
InChI: InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
InChIKey: GNFSYBNDPOBXLJ-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cccc(NC(=O)/C=C/C(O)=O)c1
ACDLabs 12.01O=C(Nc1cc(ccc1)C(=O)N)\C=C\C(=O)O
CACTVS 3.370NC(=O)c1cccc(NC(=O)C=CC(O)=O)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)C=CC(=O)O)C(=O)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)/C=C/C(=O)O)C(=O)N
Name:(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
ChEMBL: CHEMBL2179988
ZINC: ZINC000000116510

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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