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BioLiP

PDB CCD ID: JWI
Number of entries in BioLiP: 1
Chemical formula: C26 H35 N3 O3
InChI: InChI=1S/C26H35N3O3/c1-26(2,3)20-11-13-22(14-12-20)29(23(31)15-17-30)24(19-8-7-16-27-18-19)25(32)28-21-9-5-4-6-10-21/h7-8,11-14,16,18,21,24,30H,4-6,9-10,15,17H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKey: JJHAFSMKINYTFD-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCO
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCO
ACDLabs 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO
Name:N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-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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