PRD_002101

Linopristin

Created: 2014-06-19
Last modified:  2014-07-30

PRD_002101 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4TOM.

Chemical Details

Formal Charge0
Atom Count132
Chiral Atom Count7
Bond Count138
Aromatic Bond Count18
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Chemical Component Summary

NameLinopristin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC50 H63 N9 O10
Molecular Weight950.09
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C4N1CCCC1C(=O)N(C)C(C(=O)N5CC(=CCC5C(=O)NC(c2ccccc2)C(=O)OC(C)C(NC(=O)c3ncccc3O)C(=O)NC4CC)CN6CCOCC6)Cc7ccc(N(C)C)cc7
SMILESCACTVS3.385CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC=C(CN4CCOCC4)CN3C(=O)[CH](Cc5ccc(cc5)N(C)C)N(C)C(=O)[CH]6CCCN6C1=O)c7ccccc7
SMILESOpenEye OEToolkits2.0.7CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(=CCC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C
Canonical SMILESCACTVS3.385 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC=C(CN4CCOCC4)CN3C(=O)[C@H](Cc5ccc(cc5)N(C)C)N(C)C(=O)[C@@H]6CCCN6C1=O)c7ccccc7
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(=CC[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CN6CCOCC6)Cc7ccc(cc7)N(C)C)C
InChIInChI1.06 InChI=1S/C50H63N9O10/c1-6-36-47(64)58-23-11-14-38(58)48(65)56(5)39(28-32-16-19-35(20-17-32)55(3)4)49(66)59-30-33(29-57-24-26-68-27-25-57)18-21-37(59)44(61)54-42(34-12-8-7-9-13-34)50(67)69-31(2)41(45(62)52-36)53-46(63)43-40(60)15-10-22-51-43/h7-10,12-13,15-20,22,31,36-39,41-42,60H,6,11,14,21,23-30H2,1-5H3,(H,52,62)(H,53,63)(H,54,61)/t31-,36-,37+,38+,39+,41+,42+/m1/s1
InChIKeyInChI1.06 NVGNYGXBILPHOS-VXNAYKIUSA-N

Related Resource References

Resource NameReference
PubChem 9919429