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Summary Geometry Related PDB entries

YNA

Summary

Name:	N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:	C21 H15 Cl N6 O3
Formal charge:	0
Formula weight:	434.835 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(3-chloranylpyridin-4-yl)-2-[5-(3-cyano-4-oxidanyl-phenyl)-3-methyl-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnccc1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c(C#N)c1
InChI	InChI	1.03	InChI=1S/C21H15ClN6O3/c1-27-11-25-20-19(21(27)31)14(12-2-3-17(29)13(6-12)7-23)9-28(20)10-18(30)26-16-4-5-24-8-15(16)22/h2-6,8-9,11,29H,10H2,1H3,(H,24,26,30)
InChIKey	InChI	1.03	OMQBAUBAIKPPEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O
SMILES	CACTVS	3.385	CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)cc(c4ccc(O)c(c4)C#N)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c(c4)C#N)O)C1=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C=Nc2c(c(cn2CC(=O)Nc3ccncc3Cl)c4ccc(c(c4)C#N)O)C1=O

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PDB entries from 2024-07-10

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