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Summary Geometry Related PDB entries

3RR

Summary

Name:	4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C16 H12 Cl2 N4 O
Formal charge:	0
Formula weight:	347.199 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.7.2	4-[2,4-bis(chloranyl)-5-methoxy-phenyl]-2,6-dimethyl-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)c(n2)C)C)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.370	COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23
SMILES	CACTVS	3.370	COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N
InChI	InChI	1.03	InChI=1S/C16H12Cl2N4O/c1-7-10(6-19)14-15(21-8(2)22-16(14)20-7)9-4-13(23-3)12(18)5-11(9)17/h4-5H,1-3H3,(H,20,21,22)
InChIKey	InChI	1.03	MCTFCIHBXQNCGL-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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