SEQ2FUN

BioLiP

PDB CCD ID: IUN
Number of entries in BioLiP: 1
Chemical formula: C26 H33 F N4 O3 S
InChI: InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)C(=O)c4ccc(cc4)F)NC
CACTVS 3.385CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O)c4ccc(F)cc4
CACTVS 3.385CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F)NC
ACDLabs 12.01CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1c1nc(cs1)C(=O)c1ccc(F)cc1
Name:LCL-161;
N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
ChEMBL: CHEMBL2431768
DrugBank: DB12085
ZINC: ZINC000095929260
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).