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BioLiP Library

PDB CCD ID: 9VE
Number of entries in BioLiP: 2
Chemical formula: C32 H34 Cl2 F2 N3 O8 S
InChI: InChI=1S/C32H34Cl2F2N3O8S/c1-37(2)30(40)21-5-3-6-22(13-21)48(43,44)39-12-4-7-26(39)31(41)46-28(15-23-24(33)16-38(42)17-25(23)34)20-10-11-27(47-32(35)36)29(14-20)45-18-19-8-9-19/h3,5-6,10-11,13-14,16-17,19,26,28,32,42H,4,7-9,12,15,18H2,1-2H3/q+1/t26-,28-/m0/s1
InChIKey: JHJKKEUBRJUDFY-XCZPVHLTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCCC2C(=O)OC(Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F
CACTVS 3.385CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[CH]2C(=O)O[CH](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4
OpenEye OEToolkits 2.0.6CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC5CC5)OC(F)F
CACTVS 3.385CN(C)C(=O)c1cccc(c1)[S](=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c[n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4
Name:[(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate
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)(download the PDF file).
  • 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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