SEQ2FUN

BioLiP

PDB CCD ID: A1ARS
Number of entries in BioLiP: 1
Chemical formula: C32 H49 N5 O6
InChI: InChI=1S/C32H49N5O6/c1-21(43-32(2,3)4)27(37-31(41)42-20-23-13-9-6-10-14-23)30(40)36-26(17-22-11-7-5-8-12-22)29(39)35-25(19-33)18-24-15-16-34-28(24)38/h6,9-10,13-14,19,21-22,24-27,33H,5,7-8,11-12,15-18,20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b33-19+/t21-,24+,25-,26+,27+/m1/s1
InChIKey: YRSQXCWPRPMVOP-MOTKJPRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C=N)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](C[C@@H]3CCNC3=O)C=N
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C=N
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=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3
Name:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-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).