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BioLiP

PDB CCD ID: 1B3
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl N5 O4 S
InChI: InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
InChIKey: MSFGWBJSNPMREF-PSLIRLAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
Name:N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
ChEMBL: CHEMBL2311920
ZINC: ZINC000095594870
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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