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Summary Geometry Related PDB entries

1J6

Summary

Name:	(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
Formula:	C18 H21 N5 O
Formal charge:	0
Formula weight:	323.392 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}cyclohexyl)acetonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4
InChI	InChI	1.03	InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
InChIKey	InChI	1.03	IKSRDHMMQOCRHN-JHJVBQTASA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)CC#N
SMILES	CACTVS	3.370	C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)CC#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O
SMILES	OpenEye OEToolkits	1.7.6	CC(c1nc2cnc3c(c2n1C4CCC(CC4)CC#N)cc[nH]3)O

223532

数据于2024-08-07公开中

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