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BioLiP

PDB CCD ID: Y56
Number of entries in BioLiP: 1
Chemical formula: C34 H36 N8 O2
InChI: InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1
InChIKey: HDSKLOGUAXMLMX-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
ACDLabs 12.01CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
Name:4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
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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