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BioLiP

PDB CCD ID: 2Y9
Number of entries in BioLiP: 2
Chemical formula: C26 H42 N4 O4
InChI: InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOCC(CC(C)C)NC(=O)C1CNCC(C1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3
CACTVS 3.385CCOC[CH](CC(C)C)NC(=O)[CH]1CNC[CH]([CH]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
CACTVS 3.385CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
OpenEye OEToolkits 1.7.6CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3
ACDLabs 12.01O=C(N(c1ncc(cc1)C(C)C)C2CC2)C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3
Name:(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
ChEMBL: CHEMBL3318957
ZINC: ZINC000098208350
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)(download the PDF file).
  • 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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