SEQ2FUN

BioLiP

PDB CCD ID: QGF
Number of entries in BioLiP: 2
Chemical formula: C23 H29 Cl2 F N4 O5 S
InChI: InChI=1S/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/m0/s1
InChIKey: YSYXAGMNRKARQB-HJPURHCSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F
OpenEye OEToolkits 1.7.0CC(CC(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F
ACDLabs 12.01O=S(=O)(N2CCC(OCc1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc(F)cn3)C
CACTVS 3.370C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3
CACTVS 3.370C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3
Name:N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
ChEMBL: CHEMBL1615186
ZINC: ZINC000064744198
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).