CTW/PRD_001140

N-(4-FLUOROBENZOYL)-L-GAMMA-GLUTAMYL-5-{[(S)-{[(1S)-1,3-DICARBOXYPROPYL]AMINO}(HYDROXY)PHOSPHORYL]OXY}-L-NORVALINE

Created: 2013-07-31
Last modified:  2014-12-31

CTW/PRD_001140 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4LQG.

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count3
Bond Count69
Aromatic Bond Count6
2D diagram of CTW
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Chemical Component Summary

NameN-(4-FLUOROBENZOYL)-L-GAMMA-GLUTAMYL-5-{[(S)-{[(1S)-1,3-DICARBOXYPROPYL]AMINO}(HYDROXY)PHOSPHORYL]OXY}-L-NORVALINE
Systematic Name (OpenEye OEToolkits)(2S)-2-[[[(4S)-4-[[(4S)-4-[(4-fluorophenyl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid
FormulaC22 H29 F N3 O13 P
Molecular Weight593.45
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
SMILESCACTVS3.385OC(=O)CC[CH](N[P](O)(=O)OCCC[CH](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
Canonical SMILESCACTVS3.385 OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F
InChIInChI1.03 InChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1
InChIKeyInChI1.03 RHOKGKWGPOEIFI-JYJNAYRXSA-N

Related Resource References

Resource NameReference
PubChem 86306042
ChEMBL CHEMBL3427434