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Summary Geometry Related PDB entries

1J5

Summary

Name:	trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Formula:	C17 H19 N5 O
Formal charge:	0
Formula weight:	309.366 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChI	InChI	1.03	InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
InChIKey	InChI	1.03	ANDWOIMHOOWCLK-IJLUTSLNSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N
SMILES	CACTVS	3.370	C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O

223532

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