PRD_002381

thiopeptide TP15

Created:2022-07-15
Last modified:  2022-10-26

PRD_002381 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7XZR.

Chemical Details

Formal Charge0
Atom Count238
Chiral Atom Count15
Bond Count244
Aromatic Bond Count10
Toggle HydrogenToggle Labels

Chemical Component Summary

Namethiopeptide TP15
FormulaC77 H115 N26 O17 S3
Molecular Weight1,773.096
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[CH](NC(=O)[CH](C)NC1=O)[CH](C)O)[C]7NC(=CS7)C(=O)OC)[CH](C)O)[CH](C)CC)[CH](C)O
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)NC(C(=O)NC([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)O)CCCNC(=[NH2+])N)C(C)CC)C(C)O)Cc6c[nH]c7c6cccc7)C(C)O)C
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C4=CC=C(N[C]4C5=CS[C](N5)C(=C)NC(=O)C6=CS[C](N6)[C@@H](NC(=O)[C@H](C)NC1=O)[C@@H](C)O)[C]7NC(=CS7)C(=O)OC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]([C]2NC(=CS2)C(=O)NC(=C)[C]3NC(=CS3)[C]4C(=CC=C(N4)[C]5NC(=CS5)C(=O)OC)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)NCC(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)[C@@H](C)O)CCCNC(=[NH2+])N)[C@@H](C)CC)[C@@H](C)O)Cc6c[nH]c7c6cccc7)[C@@H](C)O)C
InChIInChI1.06 InChI=1S/C77H116N26O17S3/c1-11-34(3)54-67(115)89-36(5)60(108)103-58(40(9)106)73-97-51(32-123-73)66(114)90-37(6)71-96-50(31-121-71)59-43(23-24-48(92-59)72-98-52(33-122-72)74(119)120-10)61(109)95-49(28-41-29-87-44-19-14-13-18-42(41)44)65(113)102-57(39(8)105)70(118)100-55(35(4)12-2)68(116)94-47(22-17-27-86-77(82)83)64(112)101-56(38(7)104)69(117)93-45(20-15-25-84-75(78)79)62(110)88-30-53(107)91-46(63(111)99-54)21-16-26-85-76(80)81/h13-14,18-19,23-24,29,31-36,38-40,45-47,49,54-59,71-73,87,92,96-98,104-106H,6,11-12,15-17,20-22,25-28,30H2,1-5,7-10H3,(H,88,110)(H,89,115)(H,90,114)(H,91,107)(H,93,117)(H,94,116)(H,95,109)(H,99,111)(H,100,118)(H,101,112)(H,102,113)(H,103,108)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/p+3/t34-,35-,36-,38+,39+,40+,45-,46-,47-,49-,54-,55-,56-,57-,58-,59?,71?,72?,73?/m0/s1
InChIKeyInChI1.06 BAGYCEQFBHGQHN-BNDZYHNUSA-Q