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Summary Geometry Related PDB entries

35D

Summary

Name:	1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
Formula:	C27 H27 N5 O2
Formal charge:	0
Formula weight:	453.536 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
OpenEye OEToolkits	1.9.2	1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxyquinoxalin-2-yl]piperidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
InChI	InChI	1.03	InChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
InChIKey	InChI	1.03	VSJCZYGHEFDAJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC(CC1)c2nc3ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5
SMILES	CACTVS	3.385	CC(=O)N1CCC(CC1)c2nc3ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=O)N1CCC(CC1)c2c(nc3ccccc3n2)OC4CN(C4)c5ccc6ccccc6n5
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)N1CCC(CC1)c2c(nc3ccccc3n2)OC4CN(C4)c5ccc6ccccc6n5

223532

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