Chemical Components in the PDB

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P52 : Summary

Code

P52

One-letter code

X

Molecule name

Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
OpenEye OEToolkits 1.7.6 [(2S)-2-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]-4-methyl-pentyl]-[(1R)-1-azanyl-3-phenyl-propyl]phosphinic acid

Formula

C27 H37 N4 O4 P

Formal charge

0

Molecular weight

512.581 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(C(N)CCc1ccccc1)CC(C(=O)NC(C(=O)N)Cc3c2ccccc2nc3)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](C[P](O)(=O)[CH](N)CCc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(CP(=O)(C(CCc1ccccc1)N)O)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)N
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@H](CP(=O)([C@H](CCc1ccccc1)N)O)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N

IUPAC InChI

InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/m1/s1

IUPAC InChI key

QKFOTLXPIIESQI-IEZKXTBUSA-N
P52

wwPDB Information

Atom count

73 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-06

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned