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BioLiP

PDB CCD ID: UHY
Number of entries in BioLiP: 1
Chemical formula: C27 H32 N4 O2
InChI: InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1
InChIKey: HPKVUDPRFZVZGF-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)[C@@H](c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C
OpenEye OEToolkits 2.0.7CCc1cccc(c1NC(=O)C(c2cccnc2)N(c3ccc(nc3)C(C)C)C(=O)CC)C
CACTVS 3.385CCC(=O)N([C@@H](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
CACTVS 3.385CCC(=O)N([CH](C(=O)Nc1c(C)cccc1CC)c2cccnc2)c3ccc(nc3)C(C)C
ACDLabs 12.01N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3
Name:N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
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)(download the PDF file).
  • 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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