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BioLiP

PDB CCD ID: 6MK
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O4
InChI: InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+
InChIKey: OYQFTVWCICJGMS-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C=CC(=O)NNC(=O)c1cnccc1Cc2ccccc2
CACTVS 3.385OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O
ACDLabs 12.01O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)\C=C\C(=O)O
Name:(2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid;
SHF-3
ChEMBL: CHEMBL5173876
ZINC: ZINC000263620870
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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