0Y8

(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline

Created:	2012-09-12
Last modified:	2024-09-27

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1 entries where 0Y8 is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	2
Bond Count	35
Aromatic Bond Count	11

2D diagram of 0Y8

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Chemical Component Summary
Name	(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
Systematic Name (OpenEye OEToolkits)	(2S,4R)-4-(7-bromanylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
Formula	C₁₄ H₁₃ Br N₂ O₃
Molecular Weight	337.169
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
SMILES	CACTVS	3.370	OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)Br
Canonical SMILES	CACTVS	3.370	OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=O)O)Br
InChI	InChI	1.03	InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
InChIKey	InChI	1.03	AXTJAJXOHLUNEA-PWSUYJOCSA-N

Related Resource References

Resource Name	Reference
PubChem	66962911

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