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BioLiP

PDB CCD ID: J9S
Number of entries in BioLiP: 1
Chemical formula: C25 H23 N3 O7 S2
InChI: InChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m0/s1
InChIKey: OIUMFGYEVQJCBR-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
CACTVS 3.385COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
OpenEye OEToolkits 2.0.6COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
ACDLabs 12.01N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
OpenEye OEToolkits 2.0.6COc1ccccc1[C@@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
Name:N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
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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