SEQ2FUN

BioLiP

PDB CCD ID: A1ARK
Number of entries in BioLiP: 1
Chemical formula: C27 H45 F3 N4 O7
InChI: InChI=1S/C27H45F3N4O7/c1-16(41-26(2,3)4)21(34-25(39)40-15-27(28,29)30)24(38)33-20(12-17-8-6-5-7-9-17)23(37)32-19(14-35)13-18-10-11-31-22(18)36/h16-21,35H,5-15H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t16-,18+,19-,20+,21+/m1/s1
InChIKey: QMUHWSZOWZSKBM-VLQCVTHLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCC(F)(F)F)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCC(F)(F)F)OC(C)(C)C
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCC(F)(F)F)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCC(F)(F)F)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
Name:O-tert-butyl-N-[(2,2,2-trifluoroethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
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).