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Summary Geometry Related PDB entries

9VU

Summary

Name:	(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one
Formula:	C18 H14 Br N O5
Formal charge:	0
Formula weight:	404.211 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	1.9.2	(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(ccc2c1C(O)(C(=O)N2)CC(=O)c3ccc4OCOc4c3)C
InChI	InChI	1.03	InChI=1S/C18H14BrNO5/c1-9-2-4-11-15(16(9)19)18(23,17(22)20-11)7-12(21)10-3-5-13-14(6-10)25-8-24-13/h2-6,23H,7-8H2,1H3,(H,20,22)/t18-/m0/s1
InChIKey	InChI	1.03	SJXSNMXBXJIRLV-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
SMILES	CACTVS	3.385	Cc1ccc2NC(=O)[C](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc2c(c1Br)C(C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O

218853

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