PRD_001125
Summary
| Name: | Peptide ligand |
| Formula: | C51 H75 N9 O14 |
| Fomular weight: | 1038.193 |
| Component type: | peptide-like |
| Polymer sequences: | ACY, DAS, 1TX, ABA, NLE, LEU, PRO, TRP, PRO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-({(2S)-2-[(N-acetyl-D-alpha-aspartyl)amino]-7-methoxy-7-oxoheptanoyl}amino)butanoyl]-L-norleucyl-L-leucyl-L-prolyl-L-tryptophyl-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-7-methoxy-7-oxidanylidene-heptanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N2C(C(=O)O)CCC2)Cc4c3ccccc3nc4)CC(C)C)CCCC)CC)CCCCC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C51H75N9O14/c1-7-9-17-35(55-44(65)33(8-2)54-45(66)36(19-12-13-22-43(64)74-6)56-47(68)37(27-42(62)63)53-30(5)61)46(67)57-38(25-29(3)4)49(70)59-23-14-20-40(59)48(69)58-39(50(71)60-24-15-21-41(60)51(72)73)26-31-28-52-34-18-11-10-16-32(31)34/h10-11,16,18,28-29,33,35-41,52H,7-9,12-15,17,19-27H2,1-6H3,(H,53,61)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,69)(H,62,63)(H,72,73)/t33-,35-,36-,37+,38-,39-,40-,41-/m0/s1 |
| InChIKey | InChI | 1.03 | NGDKWPGUPLEZQQ-IIBQGKRMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCC(=O)OC)NC(=O)[C@@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@H]4C(O)=O |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCCC(=O)OC)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)N4CCC[CH]4C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCC(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)N4CCCC4C(=O)O)NC(=O)C(CC)NC(=O)C(CCCCC(=O)OC)NC(=O)C(CC(=O)O)NC(=O)C |
