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- ChemComp-LZ6: L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: LZ6
NameName: L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine
Synonyms: Chlorambucil-Glutathione Conjugate

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Chemical information

Composition
Formula: C24H35ClN4O8S / Number of atoms: 73 / Formula weight: 575.075 / Formal charge: 0
Others

3csh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CSH
History
Create componentApr 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCN(c1ccc(cc1)CCCC(=O)O)CCCl
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCCN(CCCl)c1ccc(CCCC(O)=O)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCCC(=O)O)N(CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCCl

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(CCCC(O)=O)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CCCC(=O)O)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl

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InChI

InChI 1.03InChI=1S/C24H35ClN4O8S/c25-10-11-29(17-6-4-16(5-7-17)2-1-3-21(31)32)12-13-38-15-19(23(35)27-14-22(33)34)28-20(30)9-8-18(26)24(36)37/h4-7,18-19H,1-3,8-15,26H2,(H,27,35)(H,28,30)(H,31,32)(H,33,34)(H,36,37)/t18-,19-/m0/s1

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InChIKey

InChI 1.03BQVGPQFUMPRIMA-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 10.04L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-chloroethyl)amino}ethyl)-L-cysteinylglycine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-chloroethyl-[4-(4-hydroxy-4-oxo-butyl)phenyl]amino]ethylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 3 items

PDB-3csh:
Crystal Structure of Glutathione Transferase Pi in complex with the Chlorambucil-Glutathione Conjugate

PDB-3csi:
Crystal Structure of the Glutathione Transferase Pi allelic variant*C, I104V/A113V, in complex with the Chlorambucil-Glutathione Conjugate

PDB-4hj2:
Crystal Structure Analysis of GSTA1-1 in complex with chlorambucil

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