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BioLiP

PDB CCD ID: 8M1
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N6 O
InChI: InChI=1S/C26H28N6O/c1-18(33)32(23-11-7-19(8-12-23)21-16-28-31(2)17-21)24-13-9-22(10-14-24)29-26-27-15-20-5-3-4-6-25(20)30-26/h3-8,11-12,15-17,22,24H,9-10,13-14H2,1-2H3,(H,27,29,30)/t22-,24-
InChIKey: FNRJTMUROZAOIB-HCGLCNNCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)N([C@@H]3CC[C@H](CC3)Nc4ncc5ccccc5n4)C(C)=O
ACDLabs 12.01C3(CCC(Nc2ncc1ccccc1n2)CC3)N(c4ccc(cc4)c5cnn(C)c5)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N(c1ccc(cc1)c2cnn(c2)C)C3CCC(CC3)Nc4ncc5ccccc5n4
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)N([CH]3CC[CH](CC3)Nc4ncc5ccccc5n4)C(C)=O
Name:N-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-{trans-4-[(quinazolin-2-yl)amino]cyclohexyl}acetamide
ChEMBL: CHEMBL4159417
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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