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Summary Geometry Related PDB entries

A1BK9

Summary

Name:	(4S)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine
Formula:	C27 H30 N2 O2
Formal charge:	0
Formula weight:	414.539 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine
OpenEye OEToolkits	3.1.0.0	7-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)Oc1ccc(cc1)c1cn2c(cnc2cc1C)c1ccc(OC(C)(C)C)cc1
InChI	InChI	1.06	InChI=1S/C27H30N2O2/c1-18(2)30-22-11-7-20(8-12-22)24-17-29-25(16-28-26(29)15-19(24)3)21-9-13-23(14-10-21)31-27(4,5)6/h7-18H,1-6H3
InChIKey	InChI	1.06	TWUXCBSMDFLDBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2ncc(n2cc1c3ccc(cc3)OC(C)C)c4ccc(cc4)OC(C)(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2ncc(n2cc1c3ccc(cc3)OC(C)C)c4ccc(cc4)OC(C)(C)C

247947

PDB entries from 2026-01-21

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