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Summary Geometry Related PDB entries

W7Y

Summary

Name:	4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H18 N4
Formal charge:	0
Formula weight:	242.32 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	2.0.7	4-[(2~{R})-2-cyclobutylpyrrolidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncnc2nccc12)N4C(C3CCC3)CCC4
InChI	InChI	1.03	InChI=1S/C14H18N4/c1-3-10(4-1)12-5-2-8-18(12)14-11-6-7-15-13(11)16-9-17-14/h6-7,9-10,12H,1-5,8H2,(H,15,16,17)/t12-/m1/s1
InChIKey	InChI	1.03	BDDRHCCHCFMOJZ-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CC(C1)[C@H]2CCCN2c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	C1CC(C1)[CH]2CCCN2c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC3C4CCC4

222624

数据于2024-07-17公开中

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