SEQ2FUN

BioLiP

PDB CCD ID: P8O
Number of entries in BioLiP: 2
Chemical formula: C24 H22 F3 N7 S
InChI: InChI=1S/C24H22F3N7S/c25-24(26,27)19-16(6-3-9-29-19)35-17-13-30-20-21(31-17)33-22(32-20)34-10-7-23(8-11-34)12-14-4-1-2-5-15(14)18(23)28/h1-6,9,13,18H,7-8,10-12,28H2,(H,30,31,32,33)/t18-/m1/s1
InChIKey: REEKVEYVOMDHAS-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3(C2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F
CACTVS 3.385N[C@@H]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)c4[nH]c5c(n4)ncc(n5)Sc6cccnc6C(F)(F)F
CACTVS 3.385N[CH]1c2ccccc2CC13CCN(CC3)c4[nH]c5nc(Sc6cccnc6C(F)(F)F)cnc5n4
Name:(1~{S})-1'-[5-[2-(trifluoromethyl)pyridin-3-yl]sulfanyl-3~{H}-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
ChEMBL: CHEMBL5276842
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).