PRD_001109
Summary
| Name: | peptide ligand |
| Formula: | C35 H51 Cl N6 O10 |
| Fomular weight: | 751.267 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, GLN, ALC, ASP, LEU, 200 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Compound Details: | THE SHORT PEPTIDE BINDS ONTO PROCESSIVITY FACTOR BETA CLAMP, INHIBITING BETA-DEPENDENT ELONGATION ACTIVITY |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-L-glutaminyl-3-cyclohexyl-L-alanyl-L-alpha-aspartyl-L-leucyl-4-chloro-L-phenylalanine |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)CC(C)C)Cc2ccc(Cl)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C35H51ClN6O10/c1-19(2)15-25(32(48)42-28(35(51)52)17-22-9-11-23(36)12-10-22)39-34(50)27(18-30(45)46)41-33(49)26(16-21-7-5-4-6-8-21)40-31(47)24(38-20(3)43)13-14-29(37)44/h9-12,19,21,24-28H,4-8,13-18H2,1-3H3,(H2,37,44)(H,38,43)(H,39,50)(H,40,47)(H,41,49)(H,42,48)(H,45,46)(H,51,52)/t24-,25+,26?,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | BCCDKMOBPHLFBZ-VGVMICJRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](CCC(N)=O)NC(C)=O)C(=O)N[CH](Cc2ccc(Cl)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)Cl)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)N)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(Cc1ccc(cc1)Cl)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)C(CCC(=O)N)NC(=O)C |
