SEQ2FUN

BioLiP

PDB CCD ID: A1JN2
Number of entries in BioLiP: 1
Chemical formula: C27 H28 F3 N6 O3
InChI: InChI=1S/C27H27F3N6O3/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30/h6-10,13-14,23H,11-12H2,1-5H3/p+1/t23-/m1/s1
InChIKey: IHTRPSMRGYWUIM-HSZRJFAPSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC
OpenEye OEToolkits 2.0.7CC1=C([C@H](N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC
CACTVS 3.385COC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)C3=NNC(=O)N3[CH]1c4ccc(cc4CC[N+](C)(C)C)C#N
CACTVS 3.385COC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)C3=NNC(=O)N3[C@@H]1c4ccc(cc4CC[N+](C)(C)C)C#N
Name:methyl (5~{R})-5-[4-cyano-2-[2-(trimethyl-$l^{4}-azanyl)ethyl]phenyl]-7-methyl-3-oxidanylidene-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
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).