Chemical Components in the PDB

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48T : Summary

Code

48T

One-letter code

X

Molecule name

L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-S-[2-(biphenyl-4-yl)-2-oxoethyl]-L-cysteinylglycine
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C24 H27 N3 O7 S

Formal charge

0

Molecular weight

501.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1

IUPAC InChI key

JIZFTRGOFNRYSA-OALUTQOASA-N
48T

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-29

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned