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BioLiP

PDB CCD ID: 0UJ
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N5 O2 S
InChI: InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1C4CC5CCC4C5)cc[nH]3
ACDLabs 12.01O=S(=O)(NCc3nc2cnc1nccc1c2n3C5CC4CCC5C4)C
CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5
CACTVS 3.370C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[CH]4C[CH]5CC[CH]4C5
OpenEye OEToolkits 1.7.6CS(=O)(=O)NCc1nc2cnc3c(c2n1[C@@H]4C[C@H]5CC[C@@H]4C5)cc[nH]3
Name:N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
ChEMBL: CHEMBL2206059
ZINC: ZINC000072315830
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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