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BioLiP

PDB CCD ID: VEP
Number of entries in BioLiP: 1
Chemical formula: C25 H33 N3 O3
InChI: InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1
InChIKey: RRENCBKXJJGAMC-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N([CH](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCOCC3
CACTVS 3.385CCC(=O)N([C@@H](C(=O)NC1CCOCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCOCC3
ACDLabs 12.01N(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-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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