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Summary Geometry Related PDB entries

7R5

Summary

Name:	N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:	C17 H17 Cl N6 O3
Formal charge:	0
Formula weight:	388.808 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-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-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C17H17ClN6O3/c18-12-9-19-3-1-13(12)20-14(25)10-24-4-2-11-15(24)21-17(22-16(11)26)23-5-7-27-8-6-23/h1-4,9H,5-8,10H2,(H,19,20,25)(H,21,22,26)
InChIKey	InChI	1.03	UBZJGLCPAAWTIL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCOCC4
SMILES	CACTVS	3.385	Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O)N4CCOCC4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O)N4CCOCC4)Cl

223532

PDB entries from 2024-08-07

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