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Summary Geometry Related PDB entries

N1U

Summary

Name:	(3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one
Formula:	C18 H18 Br N O4
Formal charge:	0
Formula weight:	392.244 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-bromo-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	2.0.7	(3~{S})-5-bromanyl-1-[(3,4-dimethoxyphenyl)methyl]-7-methyl-3-oxidanyl-3~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccc(cc1OC)CN1c2c(C)cc(Br)cc2C(O)C1=O
InChI	InChI	1.06	InChI=1S/C18H18BrNO4/c1-10-6-12(19)8-13-16(10)20(18(22)17(13)21)9-11-4-5-14(23-2)15(7-11)24-3/h4-8,17,21H,9H2,1-3H3/t17-/m0/s1
InChIKey	InChI	1.06	QMCANAKFKPPQKX-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CN2C(=O)[C@@H](O)c3cc(Br)cc(C)c23)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CN2C(=O)[CH](O)c3cc(Br)cc(C)c23)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc2c1N(C(=O)[C@H]2O)Cc3ccc(c(c3)OC)OC)Br
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc2c1N(C(=O)C2O)Cc3ccc(c(c3)OC)OC)Br

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