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Summary Geometry Related PDB entries

W8R

Summary

Name:	5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Synonyms:	COMPOUND I(R)
Formula:	C21 H28 N2 O3
Formal charge:	0
Formula weight:	356.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole
OpenEye OEToolkits	1.5.0	3-methyl-5-[7-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
SMILES	CACTVS	3.341	C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](CO3)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C
InChI	InChI	1.03	InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1
InChIKey	InChI	1.03	NEAZMARKCJKUMF-QGZVFWFLSA-N

222415

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