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Summary Geometry Related PDB entries

A1AKD

Summary

Name:	(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
Formula:	C13 H17 N5 O
Formal charge:	0
Formula weight:	259.307 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
OpenEye OEToolkits	2.0.7	(3~{R})-3-propan-2-yl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C1C(=O)NCCN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H17N5O/c1-8(2)10-13(19)15-5-6-18(10)12-9-3-4-14-11(9)16-7-17-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,19)(H,14,16,17)/t10-/m1/s1
InChIKey	InChI	1.06	CQFMTHKPYLBMFG-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1N(CCNC1=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CC(C)[CH]1N(CCNC1=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H]1C(=O)NCCN1c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2

221371

PDB entries from 2024-06-19

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