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Summary Geometry Related PDB entries

2A8

Summary

Name:	2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
Formula:	C21 H18 N2 O
Formal charge:	0
Formula weight:	314.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
OpenEye OEToolkits	1.9.2	3-[(2-aminophenyl)amino]-5,6-dihydrodibenzo[2,1-b:1',2'-f][7]annulen-11-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4
InChI	InChI	1.03	InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
InChIKey	InChI	1.03	VMANCBCSTYKPPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2
SMILES	CACTVS	3.385	Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N

221716

PDB entries from 2024-06-26

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