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BioLiP

PDB CCD ID: E37
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N2 O4 S
InChI: InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKey: ADDJDJQFPKUMAF-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3
Name:N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
ChEMBL: CHEMBL4761188
ZINC: ZINC000089469596
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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