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BioLiP

PDB CCD ID: 3K6
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N6 O2 S
InChI: InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKey: UGAYOLUDSWRLMK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C
CACTVS 3.385C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C
OpenEye OEToolkits 1.9.2CC1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5
OpenEye OEToolkits 1.9.2C[C@@H]1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5
ACDLabs 12.01O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5
Name:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
ChEMBL: CHEMBL3355071
ZINC: ZINC000221478513
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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