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BioLiP

PDB CCD ID: 927
Number of entries in BioLiP: 1
Chemical formula: C31 H36 N4 O2
InChI: InChI=1S/C31H36N4O2/c1-23(2)18-21-35(29-11-7-10-27(22-29)33-30(36)26-8-5-4-6-9-26)31(37)34(3)28-14-12-24(13-15-28)25-16-19-32-20-17-25/h4-11,16-20,22,24,28H,12-15,21H2,1-3H3,(H,33,36)/t24-,28-
InChIKey: PITIPWBKTYAGSP-XBTDCMMSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
ACDLabs 12.01C2CC(c1ccncc1)CCC2N(C(N(c4cccc(NC(=O)c3ccccc3)c4)C/C=C(/C)C)=O)C
OpenEye OEToolkits 2.0.6CC(=CCN(c1cccc(c1)NC(=O)c2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C
CACTVS 3.385CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(NC(=O)c4ccccc4)c3
Name:N-{3-[(3-methylbut-2-en-1-yl){methyl[trans-4-(pyridin-4-yl)cyclohexyl]carbamoyl}amino]phenyl}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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