P0Y
Summary
| Name: | (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid |
| Formula: | C22 H29 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 415.549 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (1S,2S,4R)-1-[(2R,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]-4-(pyridin-3-ylmethylsulfanyl)piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3N(CC(O)C(N)Cc1ccccc1)CCC(SCc2cccnc2)C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C@H]2C(O)=O)SCc3cccnc3 |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[CH]2C(O)=O)SCc3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)O)SCc3cccnc3)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(C(CN2CCC(CC2C(=O)O)SCc3cccnc3)O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H29N3O3S/c23-19(11-16-5-2-1-3-6-16)21(26)14-25-10-8-18(12-20(25)22(27)28)29-15-17-7-4-9-24-13-17/h1-7,9,13,18-21,26H,8,10-12,14-15,23H2,(H,27,28)/t18-,19+,20+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | ZHXWLXZCNVHJFZ-IVAOSVALSA-N |
