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Summary Geometry Related PDB entries

M6K

Summary

Name:	(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Formula:	C17 H23 N5 O3
Formal charge:	0
Formula weight:	345.396 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[[(5~{S})-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
InChI	InChI	1.03	InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
InChIKey	InChI	1.03	PVEFTZIPFNAHCU-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCN(CC3)CC(O)=O)C2
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(O)=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)C(=N)N

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