English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

17N

Summary

Name:	8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
Formula:	C18 H12 O7
Formal charge:	0
Formula weight:	340.284 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
OpenEye OEToolkits	1.7.0	8-methoxynaphtho[1,2-e][1,3]benzodioxole-5,6-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
SMILES_CANONICAL	CACTVS	3.370	COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
SMILES	CACTVS	3.370	COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)
InChIKey	InChI	1.03	KTEBZKXXNMHJFH-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon