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Summary Geometry Related PDB entries

A1A75

Summary

Name:	[(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C16 H24 N4 O
Formal charge:	0
Formula weight:	288.388 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(2R,5S)-5-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{R},5~{S})-5-~{tert}-butyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)C1CCC(CO)N(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H24N4O/c1-16(2,3)11-4-5-12(9-21)20(8-11)15-13-6-7-17-14(13)18-10-19-15/h6-7,10-12,21H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12-/m1/s1
InChIKey	InChI	1.06	WMHUPEMJXQCZKY-VXGBXAGGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[C@@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CC(C)(C)[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)[C@@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C1CCC(N(C1)c2c3cc[nH]c3ncn2)CO

250835

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