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Summary Geometry Related PDB entries

IR7

Summary

Name:	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
Formula:	C19 H25 N3 O5
Formal charge:	0
Formula weight:	375.419 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[2-(2-oxidanylidene-4-piperidin-4-yl-piperazin-1-yl)ethanoyl]phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
InChI	InChI	1.03	InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
InChIKey	InChI	1.03	MUAXNFFODHNENM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
SMILES	CACTVS	3.385	OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O

219140

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