SEQ2FUN

BioLiP

PDB CCD ID: QZD
Number of entries in BioLiP: 2
Chemical formula: C20 H35 N3 O7
InChI: InChI=1S/C20H35N3O7/c1-4-20(10-28-12-29-11-20)30-19(27)23-16(7-13(2)3)18(26)22-15(9-24)8-14-5-6-21-17(14)25/h13-16,24H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16-/m0/s1
InChIKey: CIPOPMFGDDGOBO-JYJNAYRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1(COCOC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO
ACDLabs 12.01C(C(NC(C(CC(C)C)NC(OC1(COCOC1)CC)=O)=O)CO)C2C(=O)NCC2
OpenEye OEToolkits 2.0.7CCC1(COCOC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
CACTVS 3.385CCC1(COCOC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385CCC1(COCOC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Name:N~2~-{[(5-ethyl-1,3-dioxan-5-yl)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).