Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

X95 : Summary

Code

X95

One-letter code

X

Molecule name

(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN

Systematic names

ProgramVersionName
ACDLabs 10.04 N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
OpenEye OEToolkits 1.6.1 (2S)-2-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid

Formula

C27 H34 N4 O5

Formal charge

0

Molecular weight

494.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
SMILES CACTVS 3.352 NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O
Canonical SMILES CACTVS 3.352 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)O

IUPAC InChI

InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1

IUPAC InChI key

JXNGDSIPMBNTNL-KMDXXIMOSA-N

Has sub-components

 CLT , LYS , TRP
X95

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-14

Last modified at

2011-11-03

Status

Released

Obsoleted

Not Assigned