RB9

N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide

Created:	2010-12-16
Last modified:	2011-06-04

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1 entries where RB9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	28

2D diagram of RB9

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Chemical Component Summary
Name	N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-4-phenyl-N-(phenylmethyl)thiophene-3-carboxamide
Formula	C₃₀ H₂₈ N₄ O₂ S
Molecular Weight	508.634
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCCc5c4ccccc4nc5
SMILES	CACTVS	3.370	O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[nH]c4c3cccc4)c5ccccc5
Canonical SMILES	CACTVS	3.370	O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CNCCc3c[nH]c4c3cccc4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C30H28N4O2S/c35-27(19-31-16-15-23-18-32-26-14-8-7-13-24(23)26)34-30-28(25(20-37-30)22-11-5-2-6-12-22)29(36)33-17-21-9-3-1-4-10-21/h1-14,18,20,31-32H,15-17,19H2,(H,33,36)(H,34,35)
InChIKey	InChI	1.03	NZMGUKNNKODUOD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54579906

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