PRD_000482

YM-254890

Created:2012-02-03
Last modified:  2023-09-20

PRD_000482 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AH8.

Chemical Details

Formal Charge0
Atom Count137
Chiral Atom Count11
Bond Count138
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameYM-254890
Systematic Name (OpenEye OEToolkits)[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptakis(oxidanylidene)-18-(phenylmethyl)-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-2-acetamido-4-methyl-3-oxidanyl-pentanoate
FormulaC46 H69 N7 O15
Molecular Weight960.078
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)OC(C(C)C)C1C(=O)N(C)C(C(=O)OC(C(C(=O)OC(C(=O)N(\C(=C)C(=O)NC(C(=O)N(C)C(C(=O)N1)C)C)C)Cc2ccccc2)NC(=O)C)C)C(OC)C)C(O)C(C)C)C
SMILESCACTVS3.370CO[CH](C)[CH]1N(C)C(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(=C)N(C)C(=O)[CH](Cc2ccccc2)OC(=O)[CH](NC(C)=O)[CH](C)OC1=O)[CH](OC(=O)[CH](NC(C)=O)[CH](O)C(C)C)C(C)C
SMILESOpenEye OEToolkits1.7.6CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C
Canonical SMILESCACTVS3.370 CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C)N(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)Cc2ccccc2)NC(=O)C
InChIInChI1.03 InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24?,26?,27?,28-,32?,33?,34?,35?,36?,37?,38?/m1/s1
InChIKeyInChI1.03 QVYLWCAYZGFGNF-CXXLQVDGSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4288881
PubChem 9919454
ChEMBL CHEMBL4288881