SEQ2FUN

BioLiP

PDB CCD ID: XU4
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N3 O5
InChI: InChI=1S/C22H33N3O5/c1-14(2)11-19(25-22(29)30-15(3)16-7-5-4-6-8-16)21(28)24-18(13-26)12-17-9-10-23-20(17)27/h4-8,14-15,17-19,26H,9-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-,19-/m0/s1
InChIKey: TTWGQXYYGIKZJA-WNHJNPCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)O[C@@H](C)c1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
CACTVS 3.385CC(C)C[CH](NC(=O)O[CH](C)c1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC(C)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
ACDLabs 12.01C2(C(CC(CO)NC(C(CC(C)C)NC(OC(C)c1ccccc1)=O)=O)CCN2)=O
Name:N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[(1S)-1-phenylethoxy]carbonyl}-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).