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BioLiP

PDB CCD ID: 640
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c1-21(2,3)16-6-4-14(5-7-16)12-15-10-11-22-13-17(15)20(28)24-23-18(25)8-9-19(26)27/h4-11,13H,12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+
InChIKey: BNGBOJVHKLUMFE-CMDGGOBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O
ACDLabs 12.01O=C(c1c(ccnc1)Cc2ccc(cc2)C(C)(C)C)NNC(=O)\C=C\C(=O)O
CACTVS 3.385CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)C=CC(O)=O)cc1
CACTVS 3.385CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(O)=O)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O
Name:(2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
ChEMBL: CHEMBL5289143
ZINC: ZINC000263620280
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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