SEQ2FUN

BioLiP

PDB CCD ID: A5G
Number of entries in BioLiP: 1
Chemical formula: C16 H17 F2 N5 S
InChI: InChI=1S/C16H17F2N5S/c1-16(19)4-6-22(7-5-16)15-21-23-13(9-20-14(23)24-15)11-3-2-10(17)8-12(11)18/h2-3,8-9H,4-7,19H2,1H3
InChIKey: ZGROGDMIGGHZAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)c1
CACTVS 3.385CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2nn3c(cnc3s2)c4ccc(cc4F)F)N
Name:1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine;
INE963
ChEMBL: CHEMBL5201780

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).