3TB

N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide

Created: 2011-08-23
Last modified:  2011-08-23

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count4
Bond Count78
Aromatic Bond Count6
2D diagram of 3TB
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Chemical Component Summary

NameN-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)[(2R,3E)-3-[(2R)-2-[[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]carbamoyl]cyclopentylidene]-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]propyl] dihydrogen phosphate
FormulaC24 H38 N7 O7 P
Molecular Weight567.575
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)N)CCCNC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1)COP(=O)(O)O)/CCC2
SMILESCACTVS3.370N[CH](Cc1ccccc1)C(=O)N[CH](CO[P](O)(O)=O)C=C2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(N)=O
SMILESOpenEye OEToolkits1.7.2c1ccc(cc1)CC(C(=O)NC(COP(=O)(O)O)C=C2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)N)N
Canonical SMILESCACTVS3.370 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO[P](O)(O)=O)\C=C\2CCC[C@H]\2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@@H]\1CCC/C1=C\[C@H](COP(=O)(O)O)NC(=O)[C@H](Cc2ccccc2)N
InChIInChI1.03 InChI=1S/C24H38N7O7P/c25-19(12-15-6-2-1-3-7-15)23(34)30-17(14-38-39(35,36)37)13-16-8-4-9-18(16)22(33)31-20(21(26)32)10-5-11-29-24(27)28/h1-3,6-7,13,17-20H,4-5,8-12,14,25H2,(H2,26,32)(H,30,34)(H,31,33)(H4,27,28,29)(H2,35,36,37)/b16-13+/t17-,18-,19+,20+/m1/s1
InChIKeyInChI1.03 UFUNWHANDTZFCQ-BELXZNSDSA-N

Related Resource References

Resource NameReference
PubChem 57339127