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Summary Geometry Related PDB entries

7FT

Summary

Name:	4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
Formula:	C22 H22 Cl N5 O
Formal charge:	0
Formula weight:	407.896 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)
InChIKey	InChI	1.03	CBDCNHPEKJZUHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
SMILES	CACTVS	3.385	COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4

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