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BioLiP

PDB CCD ID: A1AMQ
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N5 O3 S
InChI: InChI=1S/C22H25N5O3S/c1-2-23-22(28)17-11-16-20(26-17)24-12-25-21(16)27-19(14-6-7-14)15-8-5-13-4-3-9-31(29,30)18(13)10-15/h5,8,10-12,14,19H,2-4,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t19-/m0/s1
InChIKey: KIBMZTJZRSOFFA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C1CC1
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5
CACTVS 3.385CCNC(=O)c1[nH]c2ncnc(N[CH](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c2c1
OpenEye OEToolkits 2.0.7CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5
Name:4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]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).
  • 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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