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
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebicyclic peptide UK18-D-Ser
FormulaC78 H124 N27 O25 S3
Molecular Weight1,936.18
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
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