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Summary Geometry Related PDB entries

CZN

Summary

Name:	(2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
Synonyms:	N-COELENETERAZINE
Formula:	C30 H25 N3 O4
Formal charge:	0
Formula weight:	491.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits	1.5.0	(2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N4C=C(NC(C4=NC1(OO)Cc3cc2ccccc2cc3)Cc5ccccc5)c6ccc(O)cc6
SMILES_CANONICAL	CACTVS	3.341	OO[C@]1(Cc2ccc3ccccc3c2)N=C4[C@H](Cc5ccccc5)NC(=CN4C1=O)c6ccc(O)cc6
SMILES	CACTVS	3.341	OO[C]1(Cc2ccc3ccccc3c2)N=C4[CH](Cc5ccccc5)NC(=CN4C1=O)c6ccc(O)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO
InChI	InChI	1.03	InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1
InChIKey	InChI	1.03	OMOBIXPIGAIKCC-YZNIXAGQSA-N

223790

건을2024-08-14부터공개중

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