ChemComp-BOB: (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydrox...

Basic information

• Entry: Database: PDB chemical components / ID: BOB
• Name: Name: (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid; Synonyms: L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-cysteinylglycine

Chemical information

Composition

Formula: C₁₉H₃₅N₃O₈S / Number of atoms: 66 / Formula weight: 465.562 / Formal charge: 0

Others

3ik7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IK7

History

Create component	Aug 12, 2009
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 13, 2021

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Details

SMILES

• ACDLabs 11.02: O=C(NC(C(=O)NCC(=O)O)CSC(C(O)CCCCC)CCO)CCC(C(=O)O)N
• CACTVS 3.352: CCCCC[CH](O)[CH](CCO)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
• OpenEye OEToolkits 1.7.0: CCCCCC(C(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

SMILES CANONICAL

• CACTVS 3.352: CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
• OpenEye OEToolkits 1.7.0: CCCCC[C@H]([C@H](CCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

• InChI 1.03: InChI=1S/C19H35N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h12-15,23-24H,2-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m0/s1

InChIKey

• InChI 1.03: CLEVVMDJDMEQKG-XQLPTFJDSA-N

SYSTEMATIC NAME

• ACDLabs 11.02: L-gamma-glutamyl-S-[(3S,4R)-1,4-dihydroxynonan-3-yl]-L-cysteinylglycine
• OpenEye OEToolkits 1.6.1: (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3S,4R)-1,4-dihydroxynonan-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

PDB entries

Showing all 2 items

PDB-3ik7:
Human glutathione transferase a4-4 with GSDHN

PDB-3ik9:
Human GST A1-1-GIMF with GSDHN