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BioLiP

PDB CCD ID: WQ6
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N5 O3 S
InChI: InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1
InChIKey: YDWWYYKRPBLWJY-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2
ACDLabs 12.01O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1
OpenEye OEToolkits 2.0.7CC1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C
OpenEye OEToolkits 2.0.7C[C@H]1CCCN1C(=O)c2ccc3cnc(nc3c2)NC4CCN(CC4)S(=O)(=O)C
CACTVS 3.385C[CH]1CCCN1C(=O)c2ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc3c2
Name:(2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone
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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