MSC

2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE

Created:	1999-10-05
Last modified:	2021-03-01

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1 entries where MSC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	83
Chiral Atom Count	6
Bond Count	87
Aromatic Bond Count	24

2D diagram of MSC

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Chemical Component Summary
Name	2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE
Synonyms	INHIBITOR MSL370
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-N-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide
Formula	C₃₆ H₃₆ Cl F N₂ O₇
Molecular Weight	663.132
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
SMILES	CACTVS	3.341	O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F
Canonical SMILES	CACTVS	3.341	O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5c(F)cccc5Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)NCc5c(cccc5Cl)F
InChI	InChI	1.03	InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1
InChIKey	InChI	1.03	BVPTXJDSYPTXMO-VQEIZDKSSA-N

Related Resource References

Resource Name	Reference
PubChem	444975

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