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BioLiP

PDB CCD ID: 409
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N5 O4 S
InChI: InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1
InChIKey: QIPHQMPGDDKWIL-HWPZZCPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
Name:N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
ChEMBL: CHEMBL2311918
ZINC: ZINC000095597972
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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