SEQ2FUN

BioLiP

PDB CCD ID: A1CG8
Number of entries in BioLiP: 1
Chemical formula: C24 H32 F3 N5 O4
InChI: InChI=1S/C24H32F3N5O4/c1-22(2,3)18(31-21(35)24(25,26)27)20(34)32-11-14-16(23(14,4)5)17(32)19(33)30-15(8-28)12-7-13(36-6)10-29-9-12/h7-10,14-18,28H,11H2,1-6H3,(H,30,33)(H,31,35)/b28-8-/t14-,15+,16-,17-,18+/m0/s1
InChIKey: ATTSVIKVVHABCD-VCLVVCANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cncc(c1)[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C=N
OpenEye OEToolkits 3.1.0.0CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cc(cnc3)OC)C
OpenEye OEToolkits 3.1.0.0[H]/N=C\[C@H](c1cc(cnc1)OC)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
ACDLabs 14.52CC1(C)C2C(C(=O)NC(C=N)c3cc(OC)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
CACTVS 3.385COc1cncc(c1)[CH](NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C=N
Name:(1R,2S,5S)-N-[(1S,2Z)-2-imino-1-(5-methoxypyridin-3-yl)ethyl]-6,6-dimethyl-3-[3-methyl-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).