0PC/PRD_000333
BENZYLOXYCARBONYL-PHENYLALANYL-METHYLENYLALANYL
| Created: | 2008-09-14 |
| Last modified: | 2024-09-27 |
0PC/PRD_000333 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 6PAD.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 2 |
| Bond Count | 52 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | BENZYLOXYCARBONYL-PHENYLALANYL-METHYLENYLALANYL |
| Synonyms | ZPACK |
| Systematic Name (OpenEye OEToolkits) | phenylmethyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate |
| Formula | C21 H23 Cl N2 O4 |
| Molecular Weight | 402.871 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(=O)CCl)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2 |
| Canonical SMILES | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)CCl)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C21H23ClN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | YAWCSFNDFRSZKD-YJBOKZPZSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 15017722 |
| ChEMBL | CHEMBL2402202 |
