Chemical Components in the PDB

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XX5 : Summary

Code

XX5

One-letter code

X

Molecule name

(S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID

Synonyms

MLN-4760

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxo-propan-2-yl]amino]-4-methyl-pentanoic acid

Formula

C19 H23 Cl2 N3 O4

Formal charge

0

Molecular weight

428.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)O)Cc1cncn1Cc2cc(Cl)cc(Cl)c2)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

IUPAC InChI key

NTCCRGGIJNDEAB-IRXDYDNUSA-N
XX5

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned