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Summary Geometry Related PDB entries

6Z2

Summary

Name:	7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
Formula:	C21 H20 F N5 O
Formal charge:	0
Formula weight:	377.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1
InChIKey	InChI	1.03	KWJOTUQSCIOUKF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
SMILES	CACTVS	3.385	C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
SMILES	OpenEye OEToolkits	2.0.5	CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C

224931

PDB entries from 2024-09-11

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