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Summary Geometry Related PDB entries

V19

Summary

Name:	4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one
Formula:	C21 H19 Br N2 O5
Formal charge:	0
Formula weight:	459.29 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19BrN2O5/c22-14-7-5-13(6-8-14)19-15-3-1-2-4-16(15)21(27)24(23-19)12-29-17-9-10-28-18(11-25)20(17)26/h1-10,17-18,20,25-26H,11-12H2/t17-,18-,20-/m1/s1
InChIKey	InChI	1.06	NMCPEIVYVRUQEU-QWFCFKBJSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1OC=C[C@@H](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O
SMILES	CACTVS	3.385	OC[CH]1OC=C[CH](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=NN(C2=O)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)c4ccc(cc4)Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=NN(C2=O)COC3C=COC(C3O)CO)c4ccc(cc4)Br

223790

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