PRD_002379

thiopeptide TP1

Created:2022-06-21
Last modified:  2022-10-26

PRD_002379 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7XZQ.

Chemical Details

Formal Charge0
Atom Count229
Chiral Atom Count10
Bond Count236
Aromatic Bond Count22
Toggle HydrogenToggle Labels

Chemical Component Summary

Namethiopeptide TP1
FormulaC83 H108 N19 O17 S2
Molecular Weight1,707.993
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH](Cc2ccccc2)NC(=O)CNC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C5=CC=C(N[C]5C6=CS[C](N6)C(=C)NC(=O)CNC(=O)C(=C)NC(=O)C(=C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc7ccc(O)cc7)NC1=O)[CH](C)O)[C]8NC(=CS8)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NCC(=O)NC(=C)[C]2NC(=CS2)[C]3C(=CC=C(N3)[C]4NC(=CS4)C(=O)OC)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)Cc5ccccc5)Cc6c[nH]c7c6cccc7)CCCC[NH3+])CC(C)C)C(C)O)CCCC[NH3+])Cc8ccc(cc8)O
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C5=CC=C(N[C]5C6=CS[C](N6)C(=C)NC(=O)CNC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc7ccc(O)cc7)NC1=O)[C@@H](C)O)[C]8NC(=CS8)C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@H](C)[C@H]1C(=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)NC(=C)C(=O)NC(=C)C(=O)NCC(=O)NC(=C)[C]2NC(=CS2)[C]3C(=CC=C(N3)[C]4NC(=CS4)C(=O)OC)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)Cc5ccccc5)Cc6c[nH]c7c6cccc7)CCCC[NH3+])CC(C)C)[C@@H](C)O)CCCC[NH3+])Cc8ccc(cc8)O
InChIInChI1.06 InChI=1S/C83H109N19O17S2/c1-10-44(4)67-79(116)98-61(36-50-26-28-52(104)29-27-50)77(114)95-57(25-17-19-33-85)75(112)102-68(48(8)103)80(117)97-59(34-43(2)3)76(113)94-56(24-16-18-32-84)74(111)91-46(6)71(108)90-45(5)70(107)87-39-65(105)89-47(7)81-99-63(41-120-81)69-54(30-31-58(93-69)82-100-64(42-121-82)83(118)119-9)72(109)96-62(37-51-38-86-55-23-15-14-22-53(51)55)73(110)88-40-66(106)92-60(78(115)101-67)35-49-20-12-11-13-21-49/h11-15,20-23,26-31,38,41-44,48,56-57,59-62,67-69,81-82,86,93,99-100,103-104H,5-7,10,16-19,24-25,32-37,39-40,84-85H2,1-4,8-9H3,(H,87,107)(H,88,110)(H,89,105)(H,90,108)(H,91,111)(H,92,106)(H,94,113)(H,95,114)(H,96,109)(H,97,117)(H,98,116)(H,101,115)(H,102,112)/p+2/t44-,48+,56-,57-,59-,60-,61-,62-,67-,68-,69?,81?,82?/m0/s1
InChIKeyInChI1.06 DBQZQPBFYRPRFW-ROFODUFOSA-P