XBR

3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid

Created:	2015-07-28
Last modified:	2015-10-14

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1 entries where XBR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	16

2D diagram of XBR

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Chemical Component Summary
Name	3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
Formula	C₂₀ H₁₉ Cl N₂ O₂
Molecular Weight	354.83
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CCN1CCc2c([nH]c3ccccc23)[CH]1c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3c([nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)/t20-/m1/s1
InChIKey	InChI	1.03	LVUWGHOKMIGPFO-HXUWFJFHSA-N

Related Resource References

Resource Name	Reference
PubChem	91936962

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