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Summary Geometry Related PDB entries

DYQ

Summary

Name:	1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:	C21 H17 N5 O3
Formal charge:	0
Formula weight:	387.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	1-[3-[2-[(1~{R},4~{R},5~{S})-2-methyl-4-oxidanyl-3-oxidanylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[3,4-b]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
InChI	InChI	1.03	InChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
InChIKey	InChI	1.03	GMAWUPHGBKLOEK-MRUHUIDDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
SMILES	CACTVS	3.385	CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1[C@@H]2C[C@@H]2[C@](C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O
SMILES	OpenEye OEToolkits	2.0.7	CN1C2CC2C(C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O

223532

PDB entries from 2024-08-07

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