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Summary Geometry Related PDB entries

A1A6U

Summary

Name:	(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
Formula:	C12 H16 N4 O2
Formal charge:	0
Formula weight:	248.281 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol
OpenEye OEToolkits	3.1.0.0	(1~{R})-1-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(O)C1CCCN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C12H16N4O2/c17-6-10(18)9-2-1-5-16(9)12-8-3-4-13-11(8)14-7-15-12/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,13,14,15)/t9-,10+/m1/s1
InChIKey	InChI	1.06	KZXYBXYKMLWRRI-ZJUUUORDSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3[C@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC3C(CO)O

255615

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