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BioLiP

PDB CCD ID: BN8
Number of entries in BioLiP: 1
Chemical formula: C24 H29 Cl F3 N5 O5 S
InChI: InChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)
InChIKey: GMLRUFCQNBOXDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)CCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)NCCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)c3cc(cc(c3)Cl)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(NC(=O)NCCCCCC(=O)NO)cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
Name:6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide
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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