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BioLiP

PDB CCD ID: A9C
Number of entries in BioLiP: 2
Chemical formula: C34 H45 N5 O3
InChI: InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1
InChIKey: BUZJOXNDWIIWSG-JSOSNVBQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C
ACDLabs 12.01C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N
OpenEye OEToolkits 2.0.6CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3
Name:N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
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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