SEQ2FUN

BioLiP

PDB CCD ID: A1ARI
Number of entries in BioLiP: 1
Chemical formula: C28 H50 N4 O7
InChI: InChI=1S/C28H50N4O7/c1-17(2)38-27(37)32-23(18(3)39-28(4,5)6)26(36)31-22(14-19-10-8-7-9-11-19)25(35)30-21(16-33)15-20-12-13-29-24(20)34/h17-23,33H,7-16H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,20+,21-,22+,23?/m1/s1
InChIKey: UBWPCMLMIZPHFF-PDTZRLOFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)N[CH]([CH](C)OC(C)(C)C)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OC(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C)OC(=O)NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO
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)OC(C)C)OC(C)(C)C
CACTVS 3.385CC(C)OC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Name:O-tert-butyl-N-{[(propan-2-yl)oxy]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).