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Summary Geometry Related PDB entries

PZ2

Summary

Name:	3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
Formula:	C20 H14 Br N5 O
Formal charge:	0
Formula weight:	420.262 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
OpenEye OEToolkits	1.5.0	3-[2-bromo-4-(1H-pyrazolo[5,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methyl-benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nnccc23)cc(c4)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N
SMILES	CACTVS	3.341	Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N
InChI	InChI	1.03	InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
InChIKey	InChI	1.03	YYGZQXRLQMFHDH-UHFFFAOYSA-N

222926

건을2024-07-24부터공개중

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