7TW

2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

Created:	2021-08-20
Last modified:	2022-08-24

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3 entries where 7TW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	16

2D diagram of 7TW

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Chemical Component Summary
Name	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[2-(1~{H}-indol-3-yl)ethylamino]-5-nitro-benzoic acid
Formula	C₁₇ H₁₅ N₃ O₄
Molecular Weight	325.319
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C17H15N3O4/c21-17(22)14-9-12(20(23)24)5-6-16(14)18-8-7-11-10-19-15-4-2-1-3-13(11)15/h1-6,9-10,18-19H,7-8H2,(H,21,22)
InChIKey	InChI	1.03	GOMFPMNFGUSIKQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24849961

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.