Chemical Components in the PDB

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606 : Summary

Code

606

One-letter code

X

Molecule name

(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(3-carbamimidamidophenyl)-3-[(S)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(3-carbamimidamidophenyl)-3-(hydroxy-(3-phenylpropyl)phosphoryl)propanoic acid

Formula

C19 H24 N3 O4 P

Formal charge

0

Molecular weight

389.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CP(=O)(O)CCCc2ccccc2
SMILES CACTVS 3.341 NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCCc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)C(=O)O
Canonical SMILES CACTVS 3.341 NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(CCCc2ccccc2)O)C(=O)O

IUPAC InChI

InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1

IUPAC InChI key

HFRHWTYCVGKGIE-KRWDZBQOSA-N
606

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned