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Summary Geometry Related PDB entries

R8D

Summary

Name:	3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
Formula:	C20 H12 Cl2 N4 O2
Formal charge:	0
Formula weight:	411.241 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
OpenEye OEToolkits	1.5.0	3-chloro-5-[2-chloro-5-(1H-pyrazolo[5,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4
SMILES_CANONICAL	CACTVS	3.341	Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N
SMILES	CACTVS	3.341	Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl
InChI	InChI	1.03	InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
InChIKey	InChI	1.03	SVMHTBVIPYVDIL-UHFFFAOYSA-N

222036

PDB entries from 2024-07-03

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