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BioLiP

PDB CCD ID: VEG
Number of entries in BioLiP: 1
Chemical formula: C25 H33 N3 O4
InChI: InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
InChIKey: XNMCYXJNJDNZGB-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCC(=O)OCC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCC(=O)OCC
CACTVS 3.385CCOC(=O)CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
CACTVS 3.385CCOC(=O)CCNC(=O)[CH](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
ACDLabs 12.01N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
Name:ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
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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