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BioLiP Library

PDB CCD ID: A1AME
Number of entries in BioLiP: 2
Chemical formula: C22 H27 N5 O3 S
InChI: InChI=1S/C22H27N5O3S/c1-4-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(13(2)3)15-8-7-14-6-5-9-31(29,30)18(14)10-15/h7-8,10-13,19H,4-6,9H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1
InChIKey: SRSXSDDZUYKSCU-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C
Name:4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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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