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- ChemComp-TP4: N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AM... -

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Basic information

EntryDatabase: PDB chemical components / ID: TP4
NameName: N-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-D-prolinyl]-3-amino-propanoic acid
Synonyms: SP-876

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Chemical information

Composition
Formula: C20H25N3O10S / Number of atoms: 59 / Formula weight: 499.492 / Formal charge: 0
Others

1f4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TP4 / Model coordinates PDB-ID: 1F4G
History
Create componentJun 13, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
CACTVS 3.341OC(=O)CCNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)NCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1

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InChIKey

InChI 1.03SRAHBOKVSSZEHQ-LSDHHAIUSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(1S,2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1f4g:
CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-876

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