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Summary Geometry Related PDB entries

OAJ

Summary

Name:	(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
Formula:	C21 H20 N2 O5
Formal charge:	0
Formula weight:	380.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-4-[2-[4-(4-cyano-3-methyl-phenoxy)phenyl]ethanoyl]morpholine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O
InChI	InChI	1.03	InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1
InChIKey	InChI	1.03	AJUGJYIFDAVOIF-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N
SMILES	CACTVS	3.385	Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O

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