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BioLiP

PDB CCD ID: A1AVX
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl F3 N5 O5 S2
InChI: InChI=1S/C27H27ClF3N5O5S2/c1-33(42(2,38)39)23-6-4-3-5-21(23)26(37)36-10-9-18-15-20(7-8-22(18)36)43(40,41)35-13-11-34(12-14-35)25-17-19(27(29,30)31)16-24(28)32-25/h3-8,15-17H,9-14H2,1-2H3
InChIKey: BHCIQFNNIMCVKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)F)S(=O)(=O)C
ACDLabs 12.01O=S(=O)(c1cc2CCN(C(=O)c3ccccc3N(C)S(C)(=O)=O)c2cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F
Name:N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide
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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