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BioLiP

PDB CCD ID: VEY
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N3 O2
InChI: InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1
InChIKey: YWMXVWPDEYVMJP-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCC
ACDLabs 12.01N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O
CACTVS 3.385CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-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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