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BioLiP

PDB CCD ID: 4O5
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl F N3 O4 S2
InChI: InChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKey: AJYGFYXIRNIYPA-KGXGESDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)F)N2C=CC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl
ACDLabs 12.01CNC(c3ccc(N2C=CC(NS(\C=C\c1ccc(Cl)s1)(=O)=O)C2=O)c(F)c3)=O
CACTVS 3.385CNC(=O)c1ccc(N2C=C[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)F)N2C=C[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl
CACTVS 3.385CNC(=O)c1ccc(N2C=C[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1
Name:4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
ZINC: ZINC000263620238
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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