SEQ2FUN

BioLiP

PDB CCD ID: XTM
Number of entries in BioLiP: 2
Chemical formula: C21 H30 F N3 O5
InChI: InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
InChIKey: KSFOLLAEZGAOFV-SZMVWBNQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1cccc(F)c1)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccc(c2)F
ACDLabs 12.01C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
Name:N~2~-{[(3-fluorophenyl)methoxy]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).