LY5

(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid

Created:	2007-09-11
Last modified:	2020-06-05

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3 entries where LY5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	5
Bond Count	50
Aromatic Bond Count	0

2D diagram of LY5

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Chemical Component Summary
Name	(3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid
Synonyms	LY466195
Systematic Name (OpenEye OEToolkits)	(3S,4aR,6S,8aR)-6-[[(2S)-2-carboxy-4,4-bis(fluoranyl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Formula	C₁₆ H₂₄ F₂ N₂ O₄
Molecular Weight	346.37
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F
SMILES	CACTVS	3.385	OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	C1CC2CNC(CC2CC1CN3CC(CC3C(=O)O)(F)F)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1
InChIKey	InChI	1.03	OXQXJYQSWZFDBB-WJTVCTBASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1234118
PubChem	9935648
ChEMBL	CHEMBL1234118

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