3DZ
Summary
Name: | (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid |
Formula: | C20 H27 N2 O4 P |
Formal charge: | 0 |
Formula weight: | 390.413 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid |
OpenEye OEToolkits | 1.7.6 | (2S)-2-[[3-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C20H27N2O4P/c21-13-17-8-4-7-16(11-17)12-18(20(23)24)14-27(25,26)19(22)10-9-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1 |
InChIKey | InChI | 1.03 | OGZYJUYHRXGJNP-RTBURBONSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1 |
SMILES | CACTVS | 3.385 | NCc1cccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C(=O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(c2)CN)C(=O)O)O |