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Summary Geometry Related PDB entries

A1PRJ

Summary

Name:	(1R)-2-methyl-1-phenyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
Formula:	C16 H18 N4 O
Formal charge:	0
Formula weight:	282.34 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C(Nc1ncnc2[NH]ccc21)c1ccccc1
InChI	InChI	1.06	InChI=1S/C16H18N4O/c1-16(2,21)13(11-6-4-3-5-7-11)20-15-12-8-9-17-14(12)18-10-19-15/h3-10,13,21H,1-2H3,(H2,17,18,19,20)/t13-/m1/s1
InChIKey	InChI	1.06	FOIBPPPACKHQOT-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)[C@H](Nc1ncnc2[nH]ccc12)c3ccccc3
SMILES	CACTVS	3.385	CC(C)(O)[CH](Nc1ncnc2[nH]ccc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)([C@@H](c1ccccc1)Nc2c3cc[nH]c3ncn2)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(c1ccccc1)Nc2c3cc[nH]c3ncn2)O

262513

PDB entries from 2026-11-04

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