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Summary Geometry Related PDB entries

0VE

Summary

Name:	3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
Formula:	C22 H23 N5 O2
Formal charge:	0
Formula weight:	389.45 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
OpenEye OEToolkits	1.7.6	3-[8-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]amino]imidazo[1,2-a]pyrazin-5-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4
InChI	InChI	1.03	InChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25)
InChIKey	InChI	1.03	HNXXZSFGRGLZTI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
SMILES	CACTVS	3.370	CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O
SMILES	OpenEye OEToolkits	1.7.6	CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O

218500

数据于2024-04-17公开中

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