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BioLiP

PDB CCD ID: YD7
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N7 O2
InChI: InChI=1S/C26H33N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17,21,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)/t24-/m1/s1
InChIKey: HYNHKNQQFCVJGQ-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OC1CN(C1)C(=O)NC2CCCCc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C
CACTVS 3.385CC(C)OC1CN(C1)C(=O)N[CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
CACTVS 3.385CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
OpenEye OEToolkits 2.0.7CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C
Name:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
ChEMBL: CHEMBL5090290
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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