SEQ2FUN

BioLiP

PDB CCD ID: A1IEW
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F3 N7 O
InChI: InChI=1S/C28H32F3N7O/c1-18-6-5-9-36(14-18)15-20-10-23(28(29,30)31)24-34-38(26(39)37(24)16-20)22-8-4-7-21(11-22)27(12-19(2)13-27)25-33-32-17-35(25)3/h4,7-8,10-11,16-19H,5-6,9,12-15H2,1-3H3/t18-,19-,27+/m0/s1
InChIKey: MIDJBXBDZRDWNR-RWYJCYHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F
CACTVS 3.385C[CH]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
OpenEye OEToolkits 2.0.7C[C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F
CACTVS 3.385C[C@H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
Name:8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
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).