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Summary Geometry Related PDB entries

ZGJ

Summary

Name:	3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine
Formula:	C26 H26 N3 O
Formal charge:	1
Formula weight:	396.504 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-([1,1'-biphenyl]-4-yl)-3-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-1-ium
OpenEye OEToolkits	2.0.7	3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepin-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1ccccc1c1c[n+](c2NCCCCn21)c1ccc(cc1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C26H25N3O/c1-30-25-12-6-5-11-23(25)24-19-29(26-27-17-7-8-18-28(24)26)22-15-13-21(14-16-22)20-9-3-2-4-10-20/h2-6,9-16,19H,7-8,17-18H2,1H3/p+1
InChIKey	InChI	1.03	HGDBKVRVNGXGJR-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1c2c[n+](c3NCCCCn23)c4ccc(cc4)c5ccccc5
SMILES	CACTVS	3.385	COc1ccccc1c2c[n+](c3NCCCCn23)c4ccc(cc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1c2c[n+](c3n2CCCCN3)c4ccc(cc4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1c2c[n+](c3n2CCCCN3)c4ccc(cc4)c5ccccc5

227344

数据于2024-11-13公开中

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