PRD_001168

bicyclic peptide UK903

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

PRD_001168 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4MNY.

Chemical Details

Formal Charge0
Atom Count216
Chiral Atom Count12
Bond Count222
Aromatic Bond Count12

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 UK903
Systematic Name (OpenEye OEToolkits)n/a
FormulaC72 H103 N19 O19 S3
Molecular Weight1,634.899
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C4Nc1cc2cc(c1)NC(=O)CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CSCC(=O)N2)CCC(=O)N)C(C)C)CC(=O)N)Cc3ccc(O)cc3)C(=O)N7C(C(=O)N6C(C(=O)NC(C(=O)N5C(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CSC4)CCC5)C(C)C)CCC6)CCC7
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH]1CSCC(=O)Nc2cc3NC(=O)CSC[CH](NC(=O)CN)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CSCC(=O)Nc(c3)c2)C(=O)N5CCC[CH]5C(=O)N6CCC[CH]6C(=O)N[CH](C(C)C)C(=O)N7CCC[CH]7C(=O)N1)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)N)NC(=O)C1CSCC(=O)Nc2cc3cc(c2)NC(=O)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)N3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)N6CCCC6C(=O)N1)C(C)C)Cc7ccc(cc7)O)CC(=O)N)C(C)C)CCC(=O)N)NC(=O)CN
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@@H]1CSCC(=O)Nc2cc3NC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CSCC(=O)Nc(c3)c2)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N1)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CSCC(=O)Nc2cc3cc(c2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N3)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)C(C)C)Cc7ccc(cc7)O)CC(=O)N)C(C)C)CCC(=O)N)NC(=O)CN
InChIInChI1.03 InChI=1S/C72H103N19O19S3/c1-35(2)22-44(61(76)99)82-66(104)48-30-112-33-57(97)78-40-24-39-25-41(26-40)79-58(98)34-113-31-49(70(108)91-21-9-12-52(91)71(109)89-19-7-11-51(89)68(106)88-60(37(5)6)72(110)90-20-8-10-50(90)67(105)85-48)86-63(101)45(23-38-13-15-42(92)16-14-38)83-64(102)46(27-54(75)94)84-69(107)59(36(3)4)87-62(100)43(17-18-53(74)93)81-65(103)47(80-55(95)28-73)29-111-32-56(96)77-39/h13-16,24-26,35-37,43-52,59-60,92H,7-12,17-23,27-34,73H2,1-6H3,(H2,74,93)(H2,75,94)(H2,76,99)(H,77,96)(H,78,97)(H,79,98)(H,80,95)(H,81,103)(H,82,104)(H,83,102)(H,84,107)(H,85,105)(H,86,101)(H,87,100)(H,88,106)/t43-,44?,45+,46+,47+,48?,49+,50?,51+,52+,59+,60?/m1/s1
InChIKeyInChI1.03 PYTPPMJYSXBEMX-OZOWPTGUSA-N