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Summary Geometry Related PDB entries

07S

Summary

Name:	1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Formula:	C23 H27 N7 O2 S
Formal charge:	0
Formula weight:	465.571 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
OpenEye OEToolkits	1.7.2	1-morpholin-4-yl-2-[4-[2-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyridin-4-yl]piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
InChI	InChI	1.03	InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
InChIKey	InChI	1.03	QCBHCZCWZWNPGE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5
SMILES	CACTVS	3.370	O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5
SMILES	OpenEye OEToolkits	1.7.2	c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5

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