SEQ2FUN

BioLiP

PDB CCD ID: QZ7
Number of entries in BioLiP: 2
Chemical formula: C20 H33 F2 N3 O5
InChI: InChI=1S/C20H33F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h12-16,26H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1
InChIKey: HMCDMSXQVSNUNZ-DZKIICNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F
ACDLabs 12.01C1(F)(CCC(CC1)OC(=O)NC(CC(C)C)C(NC(CC2C(=O)NCC2)CO)=O)F
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F
Name:N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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).