5BK

1H,1'H-4,4'-biindole-2-carboxylic acid

Created:	2015-09-02
Last modified:	2015-09-30

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1 entries where 5BK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	20

2D diagram of 5BK

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Chemical Component Summary
Name	1H,1'H-4,4'-biindole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	4-(1H-indol-4-yl)-1H-indole-2-carboxylic acid
Formula	C₁₇ H₁₂ N₂ O₂
Molecular Weight	276.289
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21)
InChIKey	InChI	1.03	PXFRZQUQSWYJFD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91885648

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