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BioLiP

PDB CCD ID: JKL
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N3 O3
InChI: InChI=1S/C27H37N3O3/c1-19(31)17-24(32)30(23-14-12-21(13-15-23)27(2,3)4)25(20-9-8-16-28-18-20)26(33)29-22-10-6-5-7-11-22/h8-9,12-16,18-19,22,25,31H,5-7,10-11,17H2,1-4H3,(H,29,33)/t19-,25-/m1/s1
InChIKey: FQCVOMNESMUUJL-KBMIEXCESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](CC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC3CCCCC3)O
ACDLabs 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CC(C)O)C(c1cccnc1)C(=O)NC1CCCCC1
CACTVS 3.385C[CH](O)CC(=O)N([CH](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
CACTVS 3.385C[C@@H](O)CC(=O)N([C@@H](C(=O)NC1CCCCC1)c2cccnc2)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(CC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC3CCCCC3)O
Name:(3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide
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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