CD9

5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2010-07-05
Last modified:	2011-06-04

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1 entries where CD9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of CD9

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Chemical Component Summary
Name	5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(6-chloro-2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₁₇ H₁₂ Cl N O₅
Molecular Weight	345.734
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2c(c1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=O)O
SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3ccc(Cl)cc23)ccc4OCOc14
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)N(C(=O)C2)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES	CACTVS	3.370	OC(=O)c1c(CN2C(=O)Cc3ccc(Cl)cc23)ccc4OCOc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1Cl)N(C(=O)C2)Cc3ccc4c(c3C(=O)O)OCO4
InChI	InChI	1.03	InChI=1S/C17H12ClNO5/c18-11-3-1-9-5-14(20)19(12(9)6-11)7-10-2-4-13-16(24-8-23-13)15(10)17(21)22/h1-4,6H,5,7-8H2,(H,21,22)
InChIKey	InChI	1.03	XVKFXTJLVSDWCE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	51049649

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.