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BioLiP

PDB CCD ID: WQK
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O3 S
InChI: InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKey: PPNFYCHMLYDQET-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)c(C)c1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[CH]4C)c(C)c1
ACDLabs 12.01CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(=O)(=O)NC
Name:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
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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