PRD_002517
Summary
Name: | |
Formula: | C66 H84 N10 O17 S |
Fomular weight: | 1321.495 |
Component type: | peptide-like |
Polymer sequences: | ACE, TYR, ALA, DTY, DTH, THR, CYS, THR, DPN |
Non-polymer components: | |
Represented as: | polymer |
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (3~{R},6~{S},9~{R},12~{R},15~{S},18~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{R})-1-[[(4~{S},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{R})-4~{a},9-bis(oxidanyl)-3-propyl-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-12,18-bis[(4-hydroxyphenyl)methyl]-15-methyl-9-[(1~{S})-1-oxidanylethyl]-6-[(1~{R})-1-oxidanylethyl]-5,8,11,14,17,20-hexakis(oxidanylidene)-1-thia-4,7,10,13,16,19-hexazacyclohenicosane-3-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C66H84N10O17S/c1-6-25-76-26-24-65-51-40-16-21-48(82)55(51)93-56(65)43(22-23-66(65,92)49(76)30-40)69-59(86)45(27-37-10-8-7-9-11-37)71-62(89)52(34(3)77)74-61(88)47-31-94-32-50(83)68-44(28-38-12-17-41(80)18-13-38)58(85)67-33(2)57(84)70-46(29-39-14-19-42(81)20-15-39)60(87)73-54(36(5)79)64(91)75-53(35(4)78)63(90)72-47/h7-21,33-36,43-47,49,52-54,56,77-82,92H,6,22-32H2,1-5H3,(H,67,85)(H,68,83)(H,69,86)(H,70,84)(H,71,89)(H,72,90)(H,73,87)(H,74,88)(H,75,91)/t33-,34+,35+,36-,43+,44-,45+,46+,47-,49-,52-,53-,54+,56-,65+,66+/m0/s1 |
InChIKey | InChI | 1.06 | HVXFEOWACVZMRR-NZUCKIJBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4NC(=O)[C@@H](Cc6ccccc6)NC(=O)[C@@H](NC(=O)[C@@H]7CSCC(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N[C@@H](C)C(=O)N[C@H](Cc9ccc(O)cc9)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N7)[C@@H](C)O)c35 |
SMILES | CACTVS | 3.385 | CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CC[CH]4NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](NC(=O)[CH]7CSCC(=O)N[CH](Cc8ccc(O)cc8)C(=O)N[CH](C)C(=O)N[CH](Cc9ccc(O)cc9)C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)O)C(=O)N7)[CH](C)O)c35 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@]3([C@@H]1C5)O)NC(=O)[C@@H](Cc6ccccc6)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]7CSCC(=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)N7)[C@@H](C)O)[C@H](C)O)Cc8ccc(cc8)O)C)Cc9ccc(cc9)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)NC(=O)C(Cc6ccccc6)NC(=O)C(C(C)O)NC(=O)C7CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N7)C(C)O)C(C)O)Cc8ccc(cc8)O)C)Cc9ccc(cc9)O)O |