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Summary Geometry Related PDB entries

C00

Summary

Name:	2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Formula:	C21 H15 N O3
Formal charge:	0
Formula weight:	329.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	1.5.0	2-(2-hydroxy-5-phenyl-phenyl)-4-methyl-isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)C
SMILES_CANONICAL	CACTVS	3.341	Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
SMILES	CACTVS	3.341	Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
InChIKey	InChI	1.03	ROMNEYAQUBNRLR-UHFFFAOYSA-N

218853

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