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BioLiP

PDB CCD ID: WXV
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N7 O3 S
InChI: InChI=1S/C18H23N7O3S/c1-19-17(26)15-13-5-4-11-10-20-18(22-14(11)16(13)24(2)23-15)21-12-6-8-25(9-7-12)29(3,27)28/h4-5,10,12H,6-9H2,1-3H3,(H,19,26)(H,20,21,22)
InChIKey: MIDIIMBLQHSLFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC4)S(=O)(=O)C
ACDLabs 10.04O=S(=O)(N4CCC(Nc3nc2c1n(nc(C(=O)NC)c1ccc2cn3)C)CC4)C
CACTVS 3.352CNC(=O)c1nn(C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23
Name:N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
ZINC: ZINC000058650792
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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