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BioLiP

PDB CCD ID: JK0
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N3 O3
InChI: InChI=1S/C27H31N3O3/c1-27(2,3)22-11-13-23(14-12-22)30(24(32)15-17-31)25(21-10-7-16-28-19-21)26(33)29-18-20-8-5-4-6-9-20/h4-14,16,19,25,31H,15,17-18H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKey: IEQMNFUCIIDFPY-RUZDIDTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NCc1ccccc1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCc3ccccc3)C(=O)CCO
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)CCO
Name:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide
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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