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Summary Geometry Related PDB entries

A1CX0

Summary

Name:	(2R)-2-{[(6P)-6-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol
Formula:	C17 H19 F N4 O
Formal charge:	0
Formula weight:	314.357 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccccc1F
InChI	InChI	1.06	InChI=1S/C17H19FN4O/c1-10(2)15(8-23)22-17-12-7-14(21-16(12)19-9-20-17)11-5-3-4-6-13(11)18/h3-7,9-10,15,23H,8H2,1-2H3,(H2,19,20,21,22)/t15-/m0/s1
InChIKey	InChI	1.06	LNTMWHXTLBBVJU-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccccc3F
SMILES	CACTVS	3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccccc3F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccccc3F

248636

PDB entries from 2026-02-04

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