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BioLiP

PDB CCD ID: 9W3
Number of entries in BioLiP: 4
Chemical formula: C28 H30 N8 O2
InChI: InChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+
InChIKey: IRRZMAXYIYCORM-HWKANZROSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C=CC#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)C=CC#N
CACTVS 3.385Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)/C=C/C#N
ACDLabs 12.01N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(\C=C\C#N)cc2C)n1)OCCCN1CCOCC1
Name:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
ChEMBL: CHEMBL2418594
ZINC: ZINC000096911471
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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