PRD_000215

DIHYDROMICROCYSTIN-LA

Created: 2012-02-08
Last modified:  2023-11-03

PRD_000215 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2BDX.

Chemical Details

Formal Charge0
Atom Count134
Chiral Atom Count11
Bond Count135
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDIHYDROMICROCYSTIN-LA
Systematic Name (OpenEye OEToolkits)(2S,5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
FormulaC46 H69 N7 O12
Molecular Weight912.08
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C2NC(=O)C(C)C(\C=C\C(=C/C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CC2)C)C)C)CC(C)C)C
SMILESCACTVS3.370CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](C)NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(Cc2ccccc2)OC)C
Canonical SMILESCACTVS3.370 CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C
InChIInChI1.03 InChI=1S/C46H69N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-31,33-36,38H,19-21,23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)
InChIKeyInChI1.03 HERUSXLCCVMLBB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 101392648