SEQ2FUN

BioLiP

PDB CCD ID: QFE
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N8 O
InChI: InChI=1S/C23H24N8O/c1-30-9-6-15-16(3-2-4-19(15)30)22-28-21-20(5-8-25-23(21)29-22)31-12-14(11-26-31)27-18-7-10-32-13-17(18)24/h2-6,8-9,11-12,17-18,27H,7,10,13,24H2,1H3,(H,25,28,29)/t17-,18+/m0/s1
InChIKey: MXZJNQSPLXUEQL-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6CCOC[C@@H]6N)cn5)c4n3
OpenEye OEToolkits 2.0.7Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)N[C@@H]6CCOC[C@@H]6N
OpenEye OEToolkits 2.0.7Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)NC6CCOCC6N
CACTVS 3.385Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3
Name:(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
ChEMBL: CHEMBL4740065
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).