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Summary Geometry Related PDB entries

A1AJK

Summary

Name:	4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C16 H18 N6
Formal charge:	0
Formula weight:	294.354 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	2.0.7	4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)
InChIKey	InChI	1.06	VTUREHAHVQEMJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3

221371

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