PRD_000926

bicyclic peptide UK18-D-Ser

Created:2013-04-02
Last modified:  2013-07-17

PRD_000926 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4JK5.

Chemical Details

Formal Charge0
Atom Count257
Chiral Atom Count15
Bond Count260
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 UK18-D-Ser
FormulaC78 H124 N27 O25 S3
Molecular Weight1,936.18
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.370CC(C)[CH]1NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH](CSCc3cc4CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CSCc(c4)c3)NC(=O)[CH](CC(O)=O)NC1=O)C(=O)NCC(N)=O)NC(=O)[CH](C)N
SMILESOpenEye OEToolkits1.7.6CC1C(=O)NC(CSCc2cc3cc(c2)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSC3)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CO)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)C(C)N)C(=O)NCC(=O)N
Canonical SMILESCACTVS3.370 CC(C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](CSCc3cc4CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CSCc(c4)c3)NC(=O)[C@H](CC(O)=O)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1C(=O)N[C@@H](CSCc2cc3cc(c2)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](C(=O)N[C@H](C(=O)N[C@@H](CSC3)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CO)CO)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(=O)O)C(C)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)CO)NC(=O)[C@H](C)N)C(=O)NCC(=O)N
InChIInChI1.03 InChI=1S/C78H121N27O25S3/c1-36(2)60-75(130)98-49(24-59(114)115)69(124)104-55-35-133-32-42-21-40(20-41(22-42)31-132-34-54(102-61(116)37(3)79)74(129)101-51(28-107)71(126)95-46(10-7-19-89-78(85)86)66(121)97-48(23-39-11-13-43(109)14-12-39)68(123)96-47(67(122)105-60)15-16-58(112)113)30-131-33-53(64(119)90-25-56(80)110)103-62(117)38(4)92-70(125)50(27-106)100-72(127)52(29-108)99-65(120)45(9-6-18-88-77(83)84)93-57(111)26-91-63(118)44(94-73(55)128)8-5-17-87-76(81)82/h11-14,20-22,36-38,44-55,60,106-109H,5-10,15-19,23-35,79H2,1-4H3,(H2,80,110)(H,90,119)(H,91,118)(H,92,125)(H,93,111)(H,94,128)(H,95,126)(H,96,123)(H,97,121)(H,98,130)(H,99,120)(H,100,127)(H,101,129)(H,102,116)(H,103,117)(H,104,124)(H,105,122)(H,112,113)(H,114,115)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/p+3/t37?,38-,44-,45?,46+,47-,48+,49+,50+,51+,52-,53+,54+,55?,60+/m1/s1
InChIKeyInChI1.03 BSYMDNGIIZTCOZ-BAMATJAXSA-Q