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Summary Geometry Related PDB entries

MJX

Summary

Name:	{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
Formula:	C18 H27 N5 O2
Formal charge:	0
Formula weight:	345.439 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
InChI	InChI	1.03	InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
InChIKey	InChI	1.03	QGEGSJUSWLLZLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O

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