P97/PRD_000787
D-PHENYLALANYL-N-[(4-CHLOROPYRIDIN-3-YL)METHYL]-L-PROLINAMIDE
| Created: | 2011-06-21 |
| Last modified: | 2011-06-21 |
P97/PRD_000787 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3SHA.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 50 |
| Chiral Atom Count | 2 |
| Bond Count | 52 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | D-PHENYLALANYL-N-[(4-CHLOROPYRIDIN-3-YL)METHYL]-L-PROLINAMIDE |
| Systematic Name (OpenEye OEToolkits) | (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide |
| Formula | C20 H23 Cl N4 O2 |
| Molecular Weight | 386.875 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cnccc3Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cnccc3Cl)N |
| Canonical SMILES | CACTVS | 3.370 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl)N |
| InChI | InChI | 1.03 | InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | ZRBVLANXQQYBLM-MSOLQXFVSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 57336486 |
