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Summary Geometry Related PDB entries

CZB

Summary

Name:	(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
Synonyms:	BR-COELENETERAZINE
Formula:	C26 H22 Br N3 O4
Formal charge:	0
Formula weight:	520.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
SMILES_CANONICAL	CACTVS	3.341	OO[C@]1(Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
SMILES	CACTVS	3.341	OO[C]1(Cc2ccc(Br)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
InChI	InChI	1.03	InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
InChIKey	InChI	1.03	UCEOLAINXJPTDK-NVQXNPDNSA-N

222624

數據於2024-07-17公開中

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