BioLiP

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●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

PDB

BioLiP

PDB CCD ID:

QFE

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6CCOC[C@@H]6N)cn5)c4n3
OpenEye OEToolkits 2.0.7	Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)N[C@@H]6CCOC[C@@H]6N
OpenEye OEToolkits 2.0.7	Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(cn5)NC6CCOCC6N
CACTVS 3.385	Cn1ccc2c1cccc2c3[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).

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).

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