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Summary Geometry Related PDB entries

PZL

Summary

Name:	3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Formula:	C19 H10 Br Cl F N5 O
Formal charge:	0
Formula weight:	458.671 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
OpenEye OEToolkits	1.5.0	3-[6-bromo-2-fluoro-3-(1H-pyrazolo[5,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chloro-benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3nnc2nnccc23)cc(Cl)c4
SMILES_CANONICAL	CACTVS	3.341	Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N
SMILES	CACTVS	3.341	Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br
InChI	InChI	1.03	InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
InChIKey	InChI	1.03	OHQMEDBYNUAVNE-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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