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Summary Geometry Related PDB entries

1G4

Summary

Name:	(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
Formula:	C18 H20 N2 O3
Formal charge:	0
Formula weight:	312.363 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
OpenEye OEToolkits	1.7.6	(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3
InChI	InChI	1.03	InChI=1S/C18H20N2O3/c21-15-5-1-12(2-6-15)9-14-11-19-17(18(23)20-14)10-13-3-7-16(22)8-4-13/h1-8,14,17,19,21-22H,9-11H2,(H,20,23)/t14-,17-/m0/s1
InChIKey	InChI	1.03	WZUSPDRVLVOBKD-YOEHRIQHSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N2)cc1
SMILES	CACTVS	3.370	Oc1ccc(C[CH]2CN[CH](Cc3ccc(O)cc3)C(=O)N2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1C[C@H]2CN[C@H](C(=O)N2)Cc3ccc(cc3)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC2CNC(C(=O)N2)Cc3ccc(cc3)O)O

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