PRD_001086

Microviridin J

Created: 2013-05-31
Last modified:  2014-04-02

PRD_001086 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4KTS.

Chemical Details

Formal Charge0
Atom Count229
Chiral Atom Count15
Bond Count237
Aromatic Bond Count26
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMicroviridin J
Systematic Name (OpenEye OEToolkits)n/a
FormulaC80 H108 N19 O22
Molecular Weight1,687.828
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C4NC(C(=O)N1CCCC1C(=O)NC6C(=O)NC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC(=O)[NH2+]CCCCC4NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)CC)CO)C(OC(=O)C5)C)CCCNC(\N)=[NH2+])CCC(O)OC6)Cc8c7ccccc7nc8)Cc9ccc(O)cc9
SMILESCACTVS3.370CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](CO)C(=O)N[CH]1[CH](C)OC(=O)C[CH]2NC(=O)[CH]3CO[C](O)CC[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[CH](CCC(=O)[NH2+]CCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N7CCC[CH]7C(=O)N3)C(=O)N[CH](Cc8c[nH]c9ccccc89)C(O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(CO)C(=O)NC1C(OC(=O)CC2C(=O)NC(C(=O)NC3CC[C](OCC(C(=O)N2)NC(=O)C4CCCN4C(=O)C(NC(=O)C(CCCC[NH2+]C(=O)CCC(NC3=O)C(=O)NC(Cc5c[nH]c6c5cccc6)C(=O)O)NC(=O)C(NC1=O)CCCNC(=[NH2+])N)Cc7ccc(cc7)O)O)Cc8c[nH]c9c8cccc9)C)NC(=O)C
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3CO[C](O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N7CCC[C@H]7C(=O)N3)C(=O)N[C@@H](Cc8c[nH]c9ccccc89)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](OC(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC[C](OC[C@@H](C(=O)N2)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](CCCC[NH2+]C(=O)CC[C@H](NC3=O)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)O)NC(=O)[C@@H](NC1=O)CCCNC(=[NH2+])N)Cc7ccc(cc7)O)O)Cc8c[nH]c9c8cccc9)C)NC(=O)C
InChIInChI1.03 InChI=1S/C80H107N19O22/c1-5-40(2)65(87-42(4)101)76(115)96-59(38-100)73(112)98-66-41(3)121-64(105)35-56-72(111)92-55(33-44-36-85-49-16-8-6-14-47(44)49)71(110)90-54-26-28-63(104)120-39-60(74(113)93-56)97-75(114)61-20-13-31-99(61)78(117)57(32-43-21-23-46(102)24-22-43)94-68(107)51(88-67(106)52(91-77(66)116)19-12-30-84-80(81)82)18-10-11-29-83-62(103)27-25-53(89-69(54)108)70(109)95-58(79(118)119)34-45-37-86-50-17-9-7-15-48(45)50/h6-9,14-17,21-24,36-37,40-41,51-61,63,65-66,85-86,100,102,104H,5,10-13,18-20,25-35,38-39H2,1-4H3,(H,83,103)(H,87,101)(H,88,106)(H,89,108)(H,90,110)(H,91,116)(H,92,111)(H,93,113)(H,94,107)(H,95,109)(H,96,115)(H,97,114)(H,98,112)(H,118,119)(H4,81,82,84)/p+2
InChIKeyInChI1.03 VVVJUVHNHITLLA-UHFFFAOYSA-P