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BioLiP Library

PDB CCD ID: A1AK6
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N7 O2 S
InChI: InChI=1S/C24H25N7O2S/c1-14(2)22(16-7-6-15-5-4-8-34(32,33)21(15)9-16)30-24-17-10-19(29-23(17)26-13-27-24)18-12-28-31(3)20(18)11-25/h6-7,9-10,12-14,22H,4-5,8H2,1-3H3,(H2,26,27,29,30)/t22-/m0/s1
InChIKey: MYYOPRUFWDINOB-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4
CACTVS 3.385CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5CCC[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
ACDLabs 12.01N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Name:(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
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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