PRD_002139

Summary

Program	Version	Name
OpenEye OEToolkits	1.9.2	[(1R)-1-[[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[[3-[2-[2-[2-[2-[[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxidanylidene-pentylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxidanylidene-propylidene]amino]-1-oxidanylidene-6-phenylmethoxy-hexylidene]amino]-4-methylsulfonyl-1-oxidanylidene-butylidene]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxidanylidene-methylidene]amino]propyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C51H80N7O16PS2/c1-3-46(75(65,66)67)56-49(62)42-33-37-15-7-8-17-41(37)58(42)50(63)39(21-32-77(2,68)69)54-48(61)38(16-11-12-23-74-34-36-13-5-4-6-14-36)53-45(60)20-24-70-26-28-72-30-31-73-29-27-71-25-22-52-44(59)19-10-9-18-43-47-40(35-76-43)55-51(64)57-47/h4-6,13-14,37-43,46-47H,3,7-12,15-35H2,1-2H3,(H2,55,57,64)(H2,65,66,67)/t37-,38-,39-,40-,41-,42-,43-,46+,47-/m0/s1
InChIKey	InChI	1.06	RCLXJDCJZXMPNX-GGHOVFRVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](N=[C](=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N]1=[C](=O)[C@H](CC[S](C)(=O)=O)N=[C](=O)[C@H](CCCCOCc3ccccc3)N=[C](=O)CCOCCOCCOCCOCCN=[C](=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[P](O)(O)=O
SMILES	CACTVS	3.385	CC[CH](N=[C](=O)[CH]1C[CH]2CCCC[CH]2[N]1=[C](=O)[CH](CC[S](C)(=O)=O)N=[C](=O)[CH](CCCCOCc3ccccc3)N=[C](=O)CCOCCOCCOCCOCCN=[C](=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](N=C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N]1=C(=O)[C@H](CCS(=O)(=O)C)N=C(=O)[C@H](CCCCOCc3ccccc3)N=C(=O)CCOCCOCCOCCOCCN=C(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(N=C(=O)C1CC2CCCCC2[N]1=C(=O)C(CCS(=O)(=O)C)N=C(=O)C(CCCCOCc3ccccc3)N=C(=O)CCOCCOCCOCCOCCN=C(=O)CCCCC4C5C(CS4)NC(=O)N5)P(=O)(O)O