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Summary Geometry Related PDB entries

IQ1

Summary

Name:	3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
Formula:	C21 H20 N4
Formal charge:	0
Formula weight:	328.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]quinoline
OpenEye OEToolkits	1.9.2	3-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
InChI	InChI	1.03	InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)
InChIKey	InChI	1.03	WOMTUQORZZQBPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
SMILES	CACTVS	3.385	CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4

222415

건을2024-07-10부터공개중

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