SEQ2FUN

BioLiP

PDB CCD ID: A1ARG
Number of entries in BioLiP: 1
Chemical formula: C29 H50 N4 O7
InChI: InChI=1S/C29H50N4O7/c1-18(40-29(2,3)4)24(33-28(38)39-17-20-10-11-20)27(37)32-23(14-19-8-6-5-7-9-19)26(36)31-22(16-34)15-21-12-13-30-25(21)35/h18-24,34H,5-17H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t18-,21+,22-,23+,24?/m1/s1
InChIKey: HGHJOBJIAMXYGG-HATMDWNPSA-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)OCC3CC3)OC(C)(C)C
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCC1CC1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCC3CC3)OC(C)(C)C
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCC1CC1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Name:O-tert-butyl-N-[(cyclopropylmethoxy)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).