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Summary Geometry Related PDB entries

7RL

Summary

Name:	N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
Formula:	C20 H16 Cl F N6 O2
Formal charge:	0
Formula weight:	426.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-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-[(2-fluorophenyl)methylamino]-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(=Nc21)NCc1ccccc1F
InChI	InChI	1.03	InChI=1S/C20H16ClFN6O2/c21-14-10-23-7-5-16(14)25-17(29)11-28-8-6-13-18(28)26-20(27-19(13)30)24-9-12-3-1-2-4-15(12)22/h1-8,10H,9,11H2,(H,23,25,29)(H2,24,26,27,30)
InChIKey	InChI	1.03	HFBOQBMPCXGSLC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2
SMILES	CACTVS	3.385	Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F

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