PRD_001166

bicyclic peptide UK749

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

PRD_001166 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4MNW.

Chemical Details

Formal Charge0
Atom Count227
Chiral Atom Count12
Bond Count231
Aromatic Bond Count16

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 UK749
Systematic Name (OpenEye OEToolkits)n/a
FormulaC71 H108 N25 O20 S3
Molecular Weight1,727.968
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)N)CC(=O)N)C3NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)N)CSCc1cc(cc(c1)CSC2)CSC3)Cc5c4ccccc4nc5)CC(=O)O)CCCNC(=[NH2+])\N)CCC(=O)O)CC(=O)N)CCCNC(\N)=[NH2+])CCCC[NH3+]
SMILESCACTVS3.385N[CH](CCC(N)=O)C(=O)N[CH]1CSCc2cc3CSC[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CSCc(c3)c2)C(=O)N[CH](CC(N)=O)C(N)=O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC4CSCc5cc(cc(c5)CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])C(=O)NC(CC(=O)N)C(=O)N)CSCC(C(=O)N3)NC(=O)C(CCC(=O)N)N)CCCNC(=[NH2+])N)CC(=O)O
Canonical SMILESCACTVS3.385 N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCc2cc3CSC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CSCc(c3)c2)C(=O)N[C@@H](CC(N)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]4CSCc5cc(cc(c5)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCC(=O)O)CC(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])C(=O)N[C@@H](CC(=O)N)C(=O)N)CSC[C@@H](C(=O)N3)NC(=O)[C@H](CCC(=O)N)N)CCCNC(=[NH2+])N)CC(=O)O
InChIInChI1.03 InChI=1S/C71H105N25O20S3/c72-16-4-3-9-42-62(109)96-51(68(115)91-45(58(77)105)23-53(75)98)33-119-30-36-20-34-19-35(21-36)29-118-32-50(95-59(106)39(73)12-14-52(74)97)69(116)92-46(22-37-26-84-40-8-2-1-7-38(37)40)64(111)94-48(25-57(103)104)66(113)87-41(10-5-17-82-70(78)79)60(107)85-27-55(100)86-49(31-117-28-34)67(114)90-44(13-15-56(101)102)63(110)93-47(24-54(76)99)65(112)89-43(61(108)88-42)11-6-18-83-71(80)81/h1-2,7-8,19-21,26,39,41-51,84H,3-6,9-18,22-25,27-33,72-73H2,(H2,74,97)(H2,75,98)(H2,76,99)(H2,77,105)(H,85,107)(H,86,100)(H,87,113)(H,88,108)(H,89,112)(H,90,114)(H,91,115)(H,92,116)(H,93,110)(H,94,111)(H,95,106)(H,96,109)(H,101,102)(H,103,104)(H4,78,79,82)(H4,80,81,83)/p+3/t39-,41-,42+,43+,44-,45?,46-,47+,48?,49+,50+,51+/m1/s1
InChIKeyInChI1.03 RGEWLDCMTHNSPX-SRFZVRJYSA-Q