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BioLiP

PDB CCD ID: VEV
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N3 O2
InChI: InChI=1S/C21H27N3O2/c1-6-18(25)24(17-11-9-16(10-12-17)21(2,3)4)19(20(26)22-5)15-8-7-13-23-14-15/h7-14,19H,6H2,1-5H3,(H,22,26)/t19-/m1/s1
InChIKey: ZEONMUILSPVEHQ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC
CACTVS 3.385CCC(=O)N([CH](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC
CACTVS 3.385CCC(=O)N([C@@H](C(=O)NC)c1cccnc1)c2ccc(cc2)C(C)(C)C
ACDLabs 12.01N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)(C)C)C(CC)=O
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]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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