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Summary Geometry Related PDB entries

0BG

Summary

Name:	N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
Formula:	C17 H20 N6 O
Formal charge:	0
Formula weight:	324.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylazanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21
InChI	InChI	1.03	InChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)
InChIKey	InChI	1.03	IALQDQHYKWZILI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.7	CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2

222415

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