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Summary Geometry Related PDB entries

GWD

Summary

Name:	(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one
Formula:	C15 H8 Br2 I N O2
Formal charge:	0
Formula weight:	520.942 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits	1.5.0	(3E)-3-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-5-iodo-1H-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cc(cc(Br)c1O)\C=C3/c2cc(I)ccc2NC3=O
SMILES_CANONICAL	CACTVS	3.341	Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23
SMILES	CACTVS	3.341	Oc1c(Br)cc(cc1Br)C=C2C(=O)Nc3ccc(I)cc23
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C(=O)N2
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O)Br)C(=O)N2
InChI	InChI	1.03	InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
InChIKey	InChI	1.03	LMXYVLFTZRPNRV-XCVCLJGOSA-N

223532

PDB entries from 2024-08-07

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