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Summary Geometry Related PDB entries

0T2

Summary

Name:	2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
Formula:	C28 H24 Cl F N6 O3 S
Formal charge:	0
Formula weight:	579.045 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
OpenEye OEToolkits	1.7.6	2-chloranyl-3-(2-cyanopropan-2-yloxy)-N-[5-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methyl-amino]-2-fluoranyl-phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C
InChI	InChI	1.03	InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
InChIKey	InChI	1.03	BSBQPLUISHJULY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3
SMILES	CACTVS	3.370	CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C#N)Oc1cccc(c1Cl)C(=O)Nc2cc(ccc2F)N(C)c3ccc4c(n3)sc(n4)NC(=O)C5CC5

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