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Summary Geometry Related PDB entries

3RQ

Summary

Name:	4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C15 H10 Cl2 N4 O
Formal charge:	0
Formula weight:	333.172 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.7.2	4-[2,4-bis(chloranyl)-5-methoxy-phenyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)C)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.370	COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23
SMILES	CACTVS	3.370	COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC
SMILES	OpenEye OEToolkits	1.7.2	Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC
InChI	InChI	1.03	InChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)
InChIKey	InChI	1.03	XQAFNWQVIXKAPE-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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