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- ChemComp-1JP: D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JP
NameName: D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide

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Chemical information

Composition
Formula: C20H27N3O7S / Number of atoms: 58 / Formula weight: 453.509 / Formal charge: 0
Others

4j7y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J7Y
History
Create componentFeb 19, 2013
Other modificationJun 5, 2013
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / ZINC / 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 12.01O=C(O)C(N)CCC(=O)NC(C(=O)/N=C\C(=O)O)CSCC(O)CCc1ccccc1
CACTVS 3.370N[CH](CCC(=O)N[CH](CSC[CH](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(CSCC(C(=O)N=CC(=O)O)NC(=O)CCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.370N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@H](CSC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1

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InChIKey

InChI 1.03KDFNCYWVNRYFMM-KDRACAPMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide
OpenEye OEToolkits 1.7.6(2R)-2-azanyl-5-oxidanylidene-5-[[(2R)-1-oxidanylidene-1-[(Z)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]-3-[(2R)-2-oxidanyl-4-phenyl-butyl]sulfanyl-propan-2-yl]amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-4j7y:
Human LTC4 synthase in complex with product analogs - implications for enzyme catalysis

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