SXI

(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid

Created:	2013-09-11
Last modified:	2014-05-07

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1 entries where SXI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	11

2D diagram of SXI

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Chemical Component Summary
Name	(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3S,4aS,6S,8aR)-6-[3-chloranyl-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Formula	C₁₇ H₂₀ Cl N₅ O₃
Molecular Weight	377.825
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
SMILES	CACTVS	3.385	OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4C3)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](C[C@H]4C3)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
InChIKey	InChI	1.03	LAKQPSQCICNZII-NOHGZBONSA-N

Related Resource References

Resource Name	Reference
PubChem	51049972
ChEMBL	CHEMBL2103869

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