SEQ2FUN

BioLiP

PDB CCD ID: A1ARH
Number of entries in BioLiP: 1
Chemical formula: C33 H50 N4 O7
InChI: InChI=1S/C33H50N4O7/c1-21(38)26(19-25-16-17-34-29(25)39)35-30(40)27(18-23-12-8-6-9-13-23)36-31(41)28(22(2)44-33(3,4)5)37-32(42)43-20-24-14-10-7-11-15-24/h7,10-11,14-15,22-23,25-28H,6,8-9,12-13,16-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,25+,26-,27+,28+/m1/s1
InChIKey: MGGAQIKDKGRMAE-LSNQXMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C
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)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)C(C)=O
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(C)=O
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C)=O
Name:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-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).