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BioLiP

PDB CCD ID: VEM
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O3
InChI: InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1
InChIKey: VGALAKWGAVFSCK-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
CACTVS 3.385CCC(=O)N([C@@H](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCOC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCOC
CACTVS 3.385CCC(=O)N([CH](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)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).
  • 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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