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Summary Geometry Related PDB entries

NJ9

Summary

Name:	3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
Formula:	C18 H25 N5 O4
Formal charge:	0
Formula weight:	375.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
OpenEye OEToolkits	2.0.7	3-[4-[[(5~{S})-3-(4-carbamimidoylphenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
InChI	InChI	1.03	InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	BILBLZKBVDSYSZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CCN(CC3)CCC(=O)O)/N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O

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PDB entries from 2024-05-01

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