SEQ2FUN

BioLiP

PDB CCD ID: A1CR5
Number of entries in BioLiP: 1
Chemical formula: C20 H30 F3 N3 O4 S
InChI: InChI=1S/C20H30F3N3O4S/c1-10(2)14(25-18(30)20(21,22)23)17(29)26-8-12-13(19(12,3)4)15(26)16(28)24-11(9-27)6-7-31-5/h9-15H,6-8H2,1-5H3,(H,24,28)(H,25,30)/t11-,12-,13-,14-,15-/m0/s1
InChIKey: CNPWOLWEZXZOST-YTFOTSKYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC1(C)C2C(C(=O)NC(C=O)CCSC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)C
OpenEye OEToolkits 3.1.0.0CC(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)C=O)C2(C)C)NC(=O)C(F)(F)F
CACTVS 3.385CSCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)C(F)(F)F)C(C)C)C2(C)C)C=O
OpenEye OEToolkits 3.1.0.0CC(C)C(C(=O)N1CC2C(C1C(=O)NC(CCSC)C=O)C2(C)C)NC(=O)C(F)(F)F
CACTVS 3.385CSCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C2(C)C)C=O
Name:(1R,2S,5S)-6,6-dimethyl-N-[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]-3-[N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
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).