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Summary Geometry Related PDB entries

RO7

Summary

Name:	(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
Formula:	C24 H23 N O5 S
Formal charge:	0
Formula weight:	437.508 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
OpenEye OEToolkits	1.5.0	(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(OC)Cc4ccc(OCCc1nc(oc1C)c2ccccc2)c3c4scc3
SMILES_CANONICAL	CACTVS	3.341	CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
SMILES	CACTVS	3.341	CO[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[C@@H](C(=O)O)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC
InChI	InChI	1.03	InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey	InChI	1.03	DAYKLWSKQJBGCS-NRFANRHFSA-N

218853

PDB entries from 2024-04-24

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