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Summary Geometry Related PDB entries

6K2

Summary

Name:	2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
Formula:	C24 H20 N6 O2
Formal charge:	0
Formula weight:	424.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
OpenEye OEToolkits	2.0.4	2-(4-cyanophenyl)-~{N}-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4
InChI	InChI	1.03	InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31)
InChIKey	InChI	1.03	ZJYCGJNMKTVBQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14
SMILES	CACTVS	3.385	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N
SMILES	OpenEye OEToolkits	2.0.4	CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N

222415

PDB entries from 2024-07-10

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