English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AE3

Summary

Name:	[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
Formula:	C27 H27 N5 O5
Formal charge:	0
Formula weight:	501.534 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
OpenEye OEToolkits	2.0.7	[3-[[3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OCc4ccc(OC)nc4)c(OC)c3)c2nc1
InChI	InChI	1.06	InChI=1S/C27H27N5O5/c1-34-23-7-18(3-5-22(23)37-12-19-4-6-24(35-2)28-9-19)11-31-17-30-21-8-20(10-29-25(21)31)26(33)32-13-27(14-32)15-36-16-27/h3-10,17H,11-16H2,1-2H3
InChIKey	InChI	1.06	GGMUAMIMZXIUOT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
SMILES	CACTVS	3.385	COc1ccc(COc2ccc(Cn3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c4)C(=O)N5CC6(C5)COC6

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon