PRD_000829
Summary
| Name: | OS1 peptide |
| Formula: | C51 H87 N17 O16 S3 |
| Fomular weight: | 1290.536 |
| Component type: | peptide-like |
| Polymer sequences: | CYS, THR, GLU, ARG, MET, ALA, LEU, HIS, ASN, LEU, CYS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000364 |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-({(4R,7R,10R,13R,16R,19R,22S,25R,28R,31R,34R)-34-amino-25-(3-{[amino(iminio)methyl]amino}propyl)-10-(2-amino-2-oxoethyl)-4-carboxy-28-(2-carboxyethyl)-31-[(1R)-1-hydroxyethyl]-19-methyl-7,16-bis(2-methylpropyl)-22-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-13-yl}methyl)-1H-imidazol-3-ium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R)-34-azanyl-10-(2-azanyl-2-oxidanylidene-ethyl)-4-carboxy-28-(3-hydroxy-3-oxopropyl)-13-(1H-imidazol-3-ium-4-ylmethyl)-19-methyl-7,16-bis(2-methylpropyl)-22-(2-methylsulfanylethyl)-31-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-25-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CSSC1)C(O)C)CCC(=O)O)CCCNC(=[NH2+])\N)CCSC)C)CC(C)C)Cc2[nH+]cnc2)CC(=O)N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C51H85N17O16S3/c1-23(2)15-32-45(78)65-34(17-27-19-56-22-58-27)47(80)66-35(18-37(53)70)48(81)64-33(16-24(3)4)46(79)67-36(50(83)84)21-87-86-20-28(52)41(74)68-39(26(6)69)49(82)62-30(10-11-38(71)72)44(77)60-29(9-8-13-57-51(54)55)43(76)61-31(12-14-85-7)42(75)59-25(5)40(73)63-32/h19,22-26,28-36,39,69H,8-18,20-21,52H2,1-7H3,(H2,53,70)(H,56,58)(H,59,75)(H,60,77)(H,61,76)(H,62,82)(H,63,73)(H,64,81)(H,65,78)(H,66,80)(H,67,79)(H,68,74)(H,71,72)(H,83,84)(H4,54,55,57)/p+2/t25-,26-,28+,29-,30-,31+,32-,33-,34-,35?,36+,39+/m1/s1 |
| InChIKey | InChI | 1.03 | KTMIHJHBAUWNNJ-QEORZFOBSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)C(O)=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CSCC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](N)CSSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC1=O)C(O)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)[C@@H](C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CCCNC(=[NH2+])N)CCC(=O)O)C(C)O)N)C(=O)O)CC(C)C)CC(=O)N)Cc2c[nH]c[nH+]2)CC(C)C |
