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BioLiP

PDB CCD ID: JA4
Number of entries in BioLiP: 1
Chemical formula: C25 H22 Cl N3 O7 S2
InChI: InChI=1S/C25H22ClN3O7S2/c1-36-20-7-3-2-6-17(20)24(25(33)29(14-23(31)32)13-16-5-4-10-37-16)28-38(34,35)21-11-15-8-9-22(30)27-19(15)12-18(21)26/h2-12,24,28H,13-14H2,1H3,(H,27,30)(H,31,32)/t24-/m1/s1
InChIKey: AZINZNCYZJSBMU-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C(=O)N(CC(=O)O)Cc4cccs4)(=O)=O
OpenEye OEToolkits 2.0.6COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O)C=C4
CACTVS 3.385COc1ccccc1[C@@H](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4
CACTVS 3.385COc1ccccc1[CH](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4
OpenEye OEToolkits 2.0.6COc1ccccc1[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O)C=C4
Name:N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)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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