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

W03

Summary

Name:	2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL
Synonyms:	WIN65099
Formula:	C19 H22 N2 O3
Formal charge:	0
Formula weight:	326.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole
OpenEye OEToolkits	1.5.0	5-[3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl]-3-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
SMILES	CACTVS	3.341	Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3)C
InChI	InChI	1.03	InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3
InChIKey	InChI	1.03	SLPKYEWAKMNCPT-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon