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BioLiP

PDB CCD ID: 3UP
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N4 O2
InChI: InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-12-16(8-11-23-19)21(27)24-18-13-22-10-9-17(18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26)
InChIKey: LJUDIYPNWBIDNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nccc(c1)C(=O)Nc3c(c2ccccc2)ccnc3)C4CC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(c3)NC(=O)C4CC4
CACTVS 3.385O=C(Nc1cc(ccn1)C(=O)Nc2cnccc2c3ccccc3)C4CC4
Name:2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide
ChEMBL: CHEMBL5270581
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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