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Summary Geometry Related PDB entries

P31

Summary

Name:	5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
Formula:	C20 H15 Cl F3 N5
Formal charge:	0
Formula weight:	417.815 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine
OpenEye OEToolkits	1.7.6	5-[(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ncc(cc1)CNc2ncc(cc2)Cc4c3cc(Cl)cnc3nc4
InChI	InChI	1.03	InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
InChIKey	InChI	1.03	JGWRKYUXBBNENE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ncc1Cc2c[nH]c3c2cc(cn3)Cl)NCc4ccc(nc4)C(F)(F)F

224572

건을2024-09-04부터공개중

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