11B

(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE

Created:2007-04-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count3
Bond Count67
Aromatic Bond Count12
2D diagram of 11B

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Chemical Component Summary

Name(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Systematic Name (OpenEye OEToolkits)(2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-1-phenylmethoxycarbonylaminohexyl]phosphoryl]oxy-ethanoic acid
FormulaC23 H31 N4 O7 P
Molecular Weight506.489
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
SMILESCACTVS3.341CCCCC[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(NC(N)=N)c2
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(CCCCC)NC(=O)OCc2ccccc2)O
Canonical SMILESCACTVS3.341 CCCCC[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(NC(N)=N)c2
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](CCCCC)NC(=O)OCc2ccccc2)O
InChIInChI1.03 InChI=1S/C23H31N4O7P/c1-2-3-5-13-19(27-23(30)33-15-16-9-6-4-7-10-16)35(31,32)34-20(21(28)29)17-11-8-12-18(14-17)26-22(24)25/h4,6-12,14,19-20H,2-3,5,13,15H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H4,24,25,26)/t19-,20+/m1/s1
InChIKeyInChI1.03 XFGOBDZHGXXQBF-UXHICEINSA-N

Related Resource References

Resource NameReference
PubChem 23653506