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Summary Geometry Related PDB entries

3JB

Summary

Name:	3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Formula:	C20 H17 N7 O2
Formal charge:	0
Formula weight:	387.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
OpenEye OEToolkits	1.9.2	3-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
InChI	InChI	1.03	InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	SAOVTENLRUIQAM-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
SMILES	CACTVS	3.385	Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N

223532

數據於2024-08-07公開中

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