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Summary Geometry Related PDB entries

15T

Summary

Name:	3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
Formula:	C19 H23 N5 O
Formal charge:	0
Formula weight:	337.419 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChI	InChI	1.03	InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1
InChIKey	InChI	1.03	LLRNGFSFYHDPKW-MGPQQGTHSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4
SMILES	CACTVS	3.370	C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O

222415

건을2024-07-10부터공개중

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