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Summary Geometry Related PDB entries

A1CXW

Summary

Name:	(2R)-3-methyl-2-{[(6P)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol
Formula:	C15 H20 N6 O
Formal charge:	0
Formula weight:	300.359 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1[NH]c2ncnc(NC(CO)C(C)C)c2c1
InChI	InChI	1.06	InChI=1S/C15H20N6O/c1-9(2)13(7-22)20-15-11-4-12(10-5-18-21(3)6-10)19-14(11)16-8-17-15/h4-6,8-9,13,22H,7H2,1-3H3,(H2,16,17,19,20)/t13-/m0/s1
InChIKey	InChI	1.06	UOFWLGNVGBZESA-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3)C

248335

PDB entries from 2026-01-28

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