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BioLiP

PDB CCD ID: GSV
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl F N2 O5 S3
InChI: InChI=1S/C23H22ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,14,19,26H,10-13H2,1H3/t19-/m0/s1
InChIKey: MRKBPFVJGAHTFU-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CCC(C3=O)NS(=O)(=O)CCc4ccc(s4)Cl
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)N3CC[C@@H](C3=O)NS(=O)(=O)CCc4ccc(s4)Cl
CACTVS 3.341C[S](=O)(=O)c1ccccc1c2ccc(N3CC[C@H](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
CACTVS 3.341C[S](=O)(=O)c1ccccc1c2ccc(N3CC[CH](N[S](=O)(=O)CCc4sc(Cl)cc4)C3=O)c(F)c2
ACDLabs 10.04Clc1sc(cc1)CCS(=O)(=O)NC4C(=O)N(c3ccc(c2ccccc2S(=O)(=O)C)cc3F)CC4
Name:2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide
ZINC: ZINC000038139023
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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