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Summary Geometry Related PDB entries

I7R

Summary

Name:	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Formula:	C22 H32 N6 O3
Formal charge:	0
Formula weight:	428.528 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-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-[~{C}-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]-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)N1CCN(C)CC1
InChI	InChI	1.03	InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
InChIKey	InChI	1.03	LKQJVTBJCLEORX-CWJYSFMFSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O

219140

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