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Summary Geometry Related PDB entries

2NQ

Summary

Name:	N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
Formula:	C24 H20 Cl F N4 O3 S
Formal charge:	0
Formula weight:	498.957 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
OpenEye OEToolkits	1.7.2	N-[2-chloranyl-5-(4-morpholin-4-ylquinolin-6-yl)pyridin-3-yl]-4-fluoranyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3c(ccnc3cc4)N5CCOCC5
SMILES_CANONICAL	CACTVS	3.370	Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3
SMILES	CACTVS	3.370	Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5
SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2
InChIKey	InChI	1.03	RTARVPHTCQRSDW-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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