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Summary Geometry Related PDB entries

A1IKS

Summary

Name:	2-bromanyl-4-[[(3~{R})-3-oxidanyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde
Formula:	C16 H14 Br N O4 S
Formal charge:	0
Formula weight:	396.256 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-bromanyl-4-[[(3~{R})-3-oxidanyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14BrNO4S/c17-15-8-14(6-5-12(15)10-19)23(21,22)18-9-13(20)7-11-3-1-2-4-16(11)18/h1-6,8,10,13,20H,7,9H2/t13-/m1/s1
InChIKey	InChI	1.06	DJFVYYBDISBIMS-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3
SMILES	CACTVS	3.385	O[CH]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C[C@H](CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC(CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O

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