SEQ2FUN

BioLiP

PDB CCD ID: A1ASJ
Number of entries in BioLiP: 1
Chemical formula: C23 H29 Cl F3 N5 O3
InChI: InChI=1S/C23H29ClF3N5O3/c1-21(2,3)17(31-20(35)23(25,26)27)19(34)32-10-13-15(22(13,4)5)16(32)18(33)30-14(7-28)11-6-12(24)9-29-8-11/h6-9,13-17,28H,10H2,1-5H3,(H,30,33)(H,31,35)/b28-7+/t13-,14-,15-,16-,17+/m0/s1
InChIKey: SJPWKKFKNRSNEV-CWJTTXGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](c1cc(cnc1)Cl)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 12.01CC1(C)C2C(C(=O)NC(C=N)c3cc(Cl)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cc(cnc3)Cl)C
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)c3cncc(Cl)c3)C2(C)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=N)c3cncc(Cl)c3)C2(C)C
Name:(1R,2S,5S)-N-[(1R)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-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).