Chemical Components in the PDB

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3DZ : Summary

Code

3DZ

One-letter code

X

Molecule name

(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid

Systematic names

ProgramVersionName
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

Formula

C20 H27 N2 O4 P

Formal charge

0

Molecular weight

390.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2
SMILES CACTVS 3.385 NCc1cccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(c2)CN)C(=O)O)O
Canonical SMILES CACTVS 3.385 NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C(=O)O)O

IUPAC InChI

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

IUPAC InChI key

OGZYJUYHRXGJNP-RTBURBONSA-N
3DZ

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned