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BioLiP

PDB CCD ID: N51
Number of entries in BioLiP: 2
Chemical formula: C31 H29 N7 O2
InChI: InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
InChIKey: MJJJRRMQCUUKEO-IZZDOVSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5
ACDLabs 12.01N(C([C@H]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(ncn2)c4cnc3c4cccc3)ccc5
OpenEye OEToolkits 2.0.7CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5
CACTVS 3.385CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2
CACTVS 3.385CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2
Name:4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
ChEMBL: CHEMBL4446338
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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