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Summary Geometry Related PDB entries

BU0

Summary

Name:	6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
Formula:	C27 H25 N5 O2
Formal charge:	2
Formula weight:	451.52 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium
OpenEye OEToolkits	2.0.7	6-azanyl-2-oxidanylidene-~{N}-[(1~{S})-1-phenylethyl]-7-(phenylmethyl)-9-aza-1,7-diazoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1
InChI	InChI	1.06	InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1
InChIKey	InChI	1.06	JQHLCUIHVLWGLE-SFHVURJKSA-P
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O

227344

數據於2024-11-13公開中

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