A1IJZ
(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
| Created: | 2024-08-03 |
| Last modified: | 2025-01-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 65 |
| Chiral Atom Count | 5 |
| Bond Count | 67 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-[(2S)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid |
| Formula | C23 H32 N4 O6 |
| Molecular Weight | 460.523 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[CH]3C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(Cc3ccccc3)N)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)Cc2ccccc2)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)N)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C23H32N4O6/c1-14(20(28)27-12-6-10-18(27)22(30)31)25-19(23(32)33)17-9-5-11-26(17)21(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,25H,5-6,9-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16-,17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | NUJBMBAZXCRUTK-GBBGEASQSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137649966 |
| ChEMBL | CHEMBL4076063 |
