PRD_001086
Summary
| Name: | Microviridin J |
| Formula: | C80 H108 N19 O22 |
| Fomular weight: | 1687.828 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ILE, SER, THR, ARG, LYS, TYR, PRO, SER, ASP, TRP, GLU, GLU, TRP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4R,10S,13S,16S,19R,22R,25S,29R,30S,33S,44S)-30-{[(2S)-2-{[(2S,3S)-2-(acetylamino)-3-methylpentanoyl]amino}-3-hydroxypropanoyl]amino}-33-(3-{[amino(iminio)methyl]amino}propyl)-44-{[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-16-hydroxy-4-(4-hydroxybenzyl)-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,21,24,27,31,34,41,46,48-undecaoxo-15,28-dioxa-3,6,12,20,23,32,35,45,47-nonaaza-40-azoniatetracyclo[17.16.11.2~13,25~.0~6,10~]octatetracontane (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=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 |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | VVVJUVHNHITLLA-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | 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 |
| SMILES | CACTVS | 3.370 | CC[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 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(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 |
