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Summary Geometry Related PDB entries

QYP

Summary

Name:	(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
Formula:	C16 H20 Br N O3
Formal charge:	0
Formula weight:	354.239 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
OpenEye OEToolkits	2.0.7	(4~{S})-6-bromanyl-4-hexyl-2-oxidanylidene-1,3-dihydroquinoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
InChI	InChI	1.06	InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKey	InChI	1.06	YITBTWRVCLUBSR-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
SMILES	CACTVS	3.385	CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O

221051

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