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- ChemComp-LLD: 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLD
NameName: 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

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Chemical information

Composition
Formula: C21H25N3O5S / Number of atoms: 55 / Formula weight: 431.505 / Formal charge: 0
Others

6o4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LLD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O4A
History
Create componentMar 1, 2019
Initial releaseFeb 12, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.385O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1

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InChIKey

InChI 1.03YBYJEZJXJIOQAP-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-6o4a:
CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355

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