PRD_001167

bicyclic peptide UK811

Created:2013-09-12
Last modified:  2014-02-05

PRD_001167 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4MNX.

Chemical Details

Formal Charge0
Atom Count244
Chiral Atom Count12
Bond Count248
Aromatic Bond Count10

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Namebicyclic peptide UK811
Systematic Name (OpenEye OEToolkits)n/a
FormulaC74 H119 N26 O22 S3
Molecular Weight1,821.093
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])CSCCC(=O)N2CN3C(=O)CCSCC(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCNC(\N)=[NH2+])CC(=O)N)CCC(=O)O)CSCCC(=O)N(C2)C3)CCCNC(\N)=[NH2+])CC(=O)O)CO)Cc5c4ccccc4nc5
SMILESCACTVS3.385CC(C)C[CH](N)C(=O)N[CH]1CSCCC(=O)[N]2C[N]3C[N](C2)C(=O)CCSC[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CSCCC3=O)NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](CO)NC1=O)C(=O)N[CH](CCCC[NH3+])C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC1CSCCC(=O)N2CN3CN(C2)C(=O)CCSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSCCC3=O)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)Cc4c[nH]c5c4cccc5)C(=O)NC(CCCC[NH3+])C(=O)N)N
Canonical SMILESCACTVS3.385 CC(C)C[C@H](N)C(=O)N[C@H]1CSCCC(=O)[N@]2C[N@@]3C[N@@](C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCCC3=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCC[NH3+])C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC3=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)O)CCCNC(=[NH2+])N)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)Cc4c[nH]c5c4cccc5)C(=O)N[C@@H](CCCC[NH3+])C(=O)N)N
InChIInChI1.03 InChI=1S/C74H116N26O22S3/c1-38(2)25-41(76)62(112)96-52-33-124-23-17-57(105)99-35-98-36-100(37-99)58(106)18-24-125-34-53(71(121)88-43(61(78)111)11-5-6-19-75)97-66(116)47(26-39-29-85-42-10-4-3-9-40(39)42)92-64(114)45(13-8-21-84-74(81)82)90-67(117)48(27-54(77)102)93-65(115)46(14-15-59(107)108)91-70(120)51(32-123-22-16-56(98)104)87-55(103)30-86-63(113)44(12-7-20-83-73(79)80)89-68(118)49(28-60(109)110)94-69(119)50(31-101)95-72(52)122/h3-4,9-10,29,38,41,43-53,85,101H,5-8,11-28,30-37,75-76H2,1-2H3,(H2,77,102)(H2,78,111)(H,86,113)(H,87,103)(H,88,121)(H,89,118)(H,90,117)(H,91,120)(H,92,114)(H,93,115)(H,94,119)(H,95,122)(H,96,112)(H,97,116)(H,107,108)(H,109,110)(H4,79,80,83)(H4,81,82,84)/p+3/t41-,43-,44-,45-,46?,47-,48-,49-,50+,51-,52-,53-/m0/s1
InChIKeyInChI1.03 BZUGHSHPJNOJOF-OPJHTBAHSA-Q