PRD_000927

bicyclic peptide UK18-D-Aba inhibitor of uPA

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

PRD_000927 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4JK6.

Chemical Details

Formal Charge0
Atom Count259
Chiral Atom Count15
Bond Count262
Aromatic Bond Count12

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Chemical Component Summary

Namebicyclic peptide UK18-D-Aba inhibitor of uPA
FormulaC79 H126 N27 O24 S3
Molecular Weight1,934.207
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.370CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSCc3cc(CSC[CH](NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[CH](NC(=O)[CH](C)N)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)N2)c3
SMILESOpenEye OEToolkits1.7.6CCC1C(=O)NC(C(=O)NC(C(=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)N1)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)C)CO
Canonical SMILESCACTVS3.370 CC[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)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)C)CO
InChIInChI1.03 InChI=1S/C79H123N27O24S3/c1-6-45-66(120)101-52(29-107)72(126)93-39(5)63(117)104-54(65(119)91-27-57(81)110)34-131-31-41-22-42-24-43(23-41)33-133-36-56(74(128)96-46(10-7-19-88-77(82)83)64(118)92-28-58(111)94-47(67(121)95-45)11-8-20-89-78(84)85)105-71(125)51(26-60(114)115)100-76(130)61(37(2)3)106-69(123)49(17-18-59(112)113)98-70(124)50(25-40-13-15-44(109)16-14-40)99-68(122)48(12-9-21-90-79(86)87)97-73(127)53(30-108)102-75(129)55(35-132-32-42)103-62(116)38(4)80/h13-16,22-24,37-39,45-56,61,107-109H,6-12,17-21,25-36,80H2,1-5H3,(H2,81,110)(H,91,119)(H,92,118)(H,93,126)(H,94,111)(H,95,121)(H,96,128)(H,97,127)(H,98,124)(H,99,122)(H,100,130)(H,101,120)(H,102,129)(H,103,116)(H,104,117)(H,105,125)(H,106,123)(H,112,113)(H,114,115)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/p+3
InChIKeyInChI1.03 AQJQKEFEGAQFNX-UHFFFAOYSA-Q