PRD_000492

uk63052

Created:2012-02-08
Last modified:  2023-09-20

PRD_000492 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 193D.

Chemical Details

Formal Charge0
Atom Count150
Chiral Atom Count11
Bond Count157
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

Nameuk63052
Systematic Name (OpenEye OEToolkits)n/a
FormulaC56 H68 N10 O14 S2
Molecular Weight1,169.328
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3N(C)C8(C(=O)OCC(NC(=O)c1nc2c(cc1O)cccc2)C(=O)NC(C(=O)N(C)C4C(=O)N(C)C7(C(=O)OCC(C(=O)NC(C(=O)N(C)C3C(SC(C)CC)SC4)C)NC(=O)c5nc6c(cc5O)cccc6)CC7C)C)CC8C
SMILESCACTVS3.370CC[CH](C)S[CH]1SC[CH]2N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)[C]3(C[CH]3C)N(C)C(=O)[CH]1N(C)C(=O)[CH](C)NC(=O)[CH](COC(=O)[C]4(C[CH]4C)N(C)C2=O)NC(=O)c5nc6ccccc6cc5O)NC(=O)c7nc8ccccc8cc7O
SMILESOpenEye OEToolkits1.7.6CCC(C)SC1C2C(=O)N(C3(CC3C)C(=O)OCC(C(=O)NC(C(=O)N(C(CS1)C(=O)N(C4(CC4C)C(=O)OCC(C(=O)NC(C(=O)N2C)C)NC(=O)c5c(cc6ccccc6n5)O)C)C)C)NC(=O)c7c(cc8ccccc8n7)O)C
Canonical SMILESCACTVS3.370 CC[C@@H](C)S[C@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C)C2=O)NC(=O)c5nc6ccccc6cc5O)NC(=O)c7nc8ccccc8cc7O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](C)SC1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)c5c(cc6ccccc6n5)O)C)C)C)NC(=O)c7c(cc8ccccc8n7)O)C
InChIInChI1.03 InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29+,30-,31-,36+,37+,38-,43+,52+,55-,56-/m0/s1
InChIKeyInChI1.03 VABRZWDEEDQLRD-SXUOMVPDSA-N