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Summary Geometry Related PDB entries

A1CXY

Summary

Name:	(2R)-3-methyl-2-{[6-(pyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
Formula:	C15 H18 N6 O
Formal charge:	0
Formula weight:	298.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2R)-3-methyl-2-{[6-(pyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-methyl-2-[(6-pyrimidin-5-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1cncnc1
InChI	InChI	1.06	InChI=1S/C15H18N6O/c1-9(2)13(6-22)21-15-11-3-12(10-4-16-7-17-5-10)20-14(11)18-8-19-15/h3-5,7-9,13,22H,6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1
InChIKey	InChI	1.06	WEZNGUUEIDNLQF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cncnc3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cncnc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cncnc3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cncnc3

248335

PDB entries from 2026-01-28

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