PRD_000285
Summary
| Name: | L-tryptophyl-L-tyrosyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-threoninamide |
| Formula: | C31 H44 Cl N8 O6 |
| Fomular weight: | 660.184 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, TYR, THR, AR7, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000158 |
| Program | Version | Name |
| ACDLabs | 12.01 | tryptophyl-L-tyrosyl-N-[(2R,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C(O)C)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C31H43ClN8O6/c1-17(41)27(30(46)38-24(26(43)15-32)7-4-12-36-31(34)35)40-29(45)25(13-18-8-10-20(42)11-9-18)39-28(44)22(33)14-19-16-37-23-6-3-2-5-21(19)23/h2-3,5-6,8-11,16-17,22,24-27,37,41-43H,4,7,12-15,33H2,1H3,(H,38,46)(H,39,44)(H,40,45)(H4,34,35,36)/p+1/t17-,22?,24-,25-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | AWWBEFIDAIXRMM-DSANGGGVSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc2c[nH]c3c2cccc3)N)O |
