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BioLiP

PDB CCD ID: 80Z
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N4 O4
InChI: InChI=1S/C29H34N4O4/c1-20-17-23(18-32(3)28(20)35)29(36)33(26(27(34)30-2)22-12-15-37-16-13-22)19-24(21-9-5-4-6-10-21)25-11-7-8-14-31-25/h4-11,14,17-18,22,24,26H,12-13,15-16,19H2,1-3H3,(H,30,34)/t24-,26-/m1/s1
InChIKey: MDCZQITXTAMNNV-AOYPEHQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](C1CCOCC1)N(C[CH](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
CACTVS 3.385CNC(=O)[C@@H](C1CCOCC1)N(C[C@H](c2ccccc2)c3ccccn3)C(=O)C4=CN(C)C(=O)C(=C4)C
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(CC(c2ccccc2)c3ccccn3)C(C4CCOCC4)C(=O)NC
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)C(=O)N(C[C@H](c2ccccc2)c3ccccn3)[C@H](C4CCOCC4)C(=O)NC
Name:1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide
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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