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Summary Geometry Related PDB entries

I30

Summary

Name:	N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
Formula:	C16 H13 Br N4 O2
Formal charge:	0
Formula weight:	373.204 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide
OpenEye OEToolkits	1.7.2	N-[(E)-1-(1H-benzimidazol-2-yl)ethylideneamino]-5-bromanyl-2-oxidanyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(c(O)cc1)C(=O)N\N=C(\c3nc2ccccc2n3)C
InChI	InChI	1.03	InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+
InChIKey	InChI	1.03	QYPYMNJXDLGLRD-AWQFTUOYSA-N
SMILES_CANONICAL	CACTVS	3.370	C\C(=N/NC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2
SMILES	CACTVS	3.370	CC(=NNC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2
SMILES	OpenEye OEToolkits	1.7.2	CC(=NNC(=O)c1cc(ccc1O)Br)c2[nH]c3ccccc3n2

223532

數據於2024-08-07公開中

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