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Summary Geometry Related PDB entries

KJ3

Summary

Name:	(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
Formula:	C28 H28 F N O6
Formal charge:	0
Formula weight:	493.523 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
OpenEye OEToolkits	2.0.7	(2~{S})-3-[4-[2-[2-(2-ethoxy-4-fluoranyl-phenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxy-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21
InChI	InChI	1.03	InChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKey	InChI	1.03	BNRQWRQKSSACOQ-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc34)n2
SMILES	CACTVS	3.385	CCOc1cc(F)ccc1c2oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc34)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)C[C@@H](C(=O)O)OC)F
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3cccc4)CC(C(=O)O)OC)F

223532

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