PRD_001088
Summary
| Name: | D-peptide inhibitor |
| Formula: | C75 H106 N17 O17 |
| Fomular weight: | 1517.748 |
| Component type: | peptide-like |
| Polymer sequences: | DAS, DTR, DTR, DPR, DLE, DAL, DPN, DGL, DAL, DLE, DLE, DAR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000261 |
| Program | Version | Name |
| ACDLabs | 12.01 | D-alpha-aspartyl-D-tryptophyl-D-tryptophyl-D-prolyl-D-leucyl-D-alanyl-D-phenylalanyl-D-alpha-glutamyl-D-alanyl-D-leucyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCCNC(=[NH2+])/N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)Cc2c1ccccc1nc2)Cc4c3ccccc3nc4)CCC5)CC(C)C)C)Cc6ccccc6)CCC(=O)O)C)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C75H105N17O17/c1-39(2)30-54(90-72(106)60-25-17-29-92(60)73(107)59(35-46-38-81-51-23-15-13-21-48(46)51)91-71(105)58(88-65(99)49(76)36-62(95)96)34-45-37-80-50-22-14-12-20-47(45)50)67(101)83-43(8)64(98)87-57(33-44-18-10-9-11-19-44)70(104)84-52(26-27-61(93)94)66(100)82-42(7)63(97)86-55(31-40(3)4)69(103)89-56(32-41(5)6)68(102)85-53(74(108)109)24-16-28-79-75(77)78/h9-15,18-23,37-43,49,52-60,80-81H,16-17,24-36,76H2,1-8H3,(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,90,106)(H,91,105)(H,93,94)(H,95,96)(H,108,109)(H4,77,78,79)/p+1/t42-,43-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1 |
| InChIKey | InChI | 1.03 | ZEUMBESJMNEXFU-BXCAZVQPSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](N)CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](N)CC(O)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(=O)O)N |
