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BioLiP

PDB CCD ID: YDA
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N10 O2
InChI: InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
CACTVS 3.385Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6
OpenEye OEToolkits 2.0.7CC(C)(C)n1cc(nn1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6
Name:1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
ChEMBL: CHEMBL5083772
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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