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Summary Geometry Related PDB entries

0Q2

Summary

Name:	(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
Formula:	C15 H18 N4 O
Formal charge:	0
Formula weight:	270.33 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C
InChI	InChI	1.03	InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1
InChIKey	InChI	1.03	IWJKSSOUXRKEPE-GHMZBOCLSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1nc2cnc3N=CCc3c2n1[C@@H]4CCC[C@@H](O)C4
SMILES	CACTVS	3.370	Cc1nc2cnc3N=CCc3c2n1[CH]4CCC[CH](O)C4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1nc2cnc3c(c2n1[C@@H]4CCC[C@H](C4)O)CC=N3
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2cnc3c(c2n1C4CCCC(C4)O)CC=N3

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