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BioLiP

PDB CCD ID: 4GZ
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N4 O2
InChI: InChI=1S/C23H30N4O2/c1-17-6-5-7-18(14-17)22(29)25-13-12-23(10-3-2-4-11-23)16-27-20-9-8-19(15-26-20)21(24)28/h5-9,14-15H,2-4,10-13,16H2,1H3,(H2,24,28)(H,25,29)(H,26,27)
InChIKey: BAQVREQCCQUZHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc(c1)C(NCCC2(CCCCC2)CNc3ccc(cn3)C(N)=O)=O)C
CACTVS 3.385Cc1cccc(c1)C(=O)NCCC2(CCCCC2)CNc3ccc(cn3)C(N)=O
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(=O)NCCC2(CCCCC2)CNc3ccc(cn3)C(=O)N
Name:6-{[(1-{2-[(3-methylbenzoyl)amino]ethyl}cyclohexyl)methyl]amino}pyridine-3-carboxamide
ZINC: ZINC000263620259
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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