X95/PRD_002050

N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan

Created: 2010-03-14
Last modified:  2011-11-03

X95/PRD_002050 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2X95.

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count3
Bond Count72
Aromatic Bond Count16
2D diagram of X95
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Chemical Component Summary

NameN~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid
FormulaC27 H34 N4 O5
Molecular Weight494.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
SMILESCACTVS3.352NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILESOpenEye OEToolkits1.6.1c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O
Canonical SMILESCACTVS3.352 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.6.1 c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)O
InChIInChI1.03 InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1
InChIKeyInChI1.03 JXNGDSIPMBNTNL-KMDXXIMOSA-N

Related Resource References

Resource NameReference
PubChem 72199504, 45480144