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BioLiP Library

PDB CCD ID: D0D
Number of entries in BioLiP: 3
Chemical formula: C22 H20 Cl N5 O2 S
InChI: InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKey: LPJIZDSOUGHTNB-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
CACTVS 3.385C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
ACDLabs 12.01Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
CACTVS 3.385C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
Name:N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
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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