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Summary Geometry Related PDB entries

IJ7

Summary

Name:	6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:	C21 H18 N6 O2
Formal charge:	0
Formula weight:	386.407 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-cyclopropyl-N-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-cyclopropyl-~{N}-(3-oxidanylidene-1,2-dihydroisoindol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc2C(=O)NCc2cc1)c1nc(ccc1Nc1cncnc1)C1CC1
InChI	InChI	1.03	InChI=1S/C21H18N6O2/c28-20-16-7-14(4-3-13(16)8-24-20)26-21(29)19-18(25-15-9-22-11-23-10-15)6-5-17(27-19)12-1-2-12/h3-7,9-12,25H,1-2,8H2,(H,24,28)(H,26,29)
InChIKey	InChI	1.03	IDHJZGWRFDFBHP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5)cc12
SMILES	CACTVS	3.385	O=C1NCc2ccc(NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5)C(=O)NC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5)C(=O)NC2

222415

數據於2024-07-10公開中

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