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Summary Geometry Related PDB entries

R8E

Summary

Name:	3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
Formula:	C20 H13 Cl2 N5 O2
Formal charge:	0
Formula weight:	426.256 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile
OpenEye OEToolkits	1.5.0	3-[5-[(6-amino-1H-pyrazolo[5,4-b]pyridin-3-yl)methoxy]-2-chloro-phenoxy]-5-chloro-benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4
SMILES_CANONICAL	CACTVS	3.341	Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
SMILES	CACTVS	3.341	Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl
InChI	InChI	1.03	InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
InChIKey	InChI	1.03	KXDIHAQCVNNLIB-UHFFFAOYSA-N

223166

PDB entries from 2024-07-31

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