SEQ2FUN

BioLiP

PDB CCD ID: A1ARM
Number of entries in BioLiP: 1
Chemical formula: C33 H52 N4 O7
InChI: InChI=1S/C33H52N4O7/c1-22(44-33(2,3)4)28(37-32(42)43-21-24-14-9-6-10-15-24)31(41)36-27(18-23-12-7-5-8-13-23)30(40)35-26(20-38)19-25-16-11-17-34-29(25)39/h6,9-10,14-15,22-23,25-28,38H,5,7-8,11-13,16-21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,25+,26-,27+,28+/m1/s1
InChIKey: JOVDNIMGMGAKPR-LSNQXMIESA-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]2CCCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
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](CO)C[C@@H]3CCCNC3=O
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCCNC3=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCNC1=O)CO
Name:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopiperidin-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).