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- ChemComp-LN3: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LN3
NameName: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene- ...Name: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[12-[[4-[[5-(4-carboxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxidanylidene-butanoyl]-(2-hydroxy-2-oxoethyl)amino]dodecanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid

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Chemical information

Composition
Formula: C40H52N6O17S / Number of atoms: 116 / Formula weight: 920.936 / Formal charge: 0
Others

8q77

Type: non-polymer / PDB classification: HETAIN / Three letter code: LN3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q77
History
Create componentAug 21, 2023
Initial releaseDec 6, 2023
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

CACTVS 3.385OC(=O)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCCCCCCCCCN(CC(O)=O)C(=O)CCC(=O)Nc1sc(cn1)c2ccc(cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cnc(s2)NC(=O)CCC(=O)N(CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(=O)O)C(=O)O

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InChI

InChI 1.06InChI=1S/C40H52N6O17S/c47-29(42-25(18-32(50)51)36(58)43-26(19-33(52)53)37(59)44-27(39(62)63)20-34(54)55)10-8-6-4-2-1-3-5-7-9-17-46(22-35(56)57)31(49)16-15-30(48)45-40-41-21-28(64-40)23-11-13-24(14-12-23)38(60)61/h11-14,21,25-27H,1-10,15-20,22H2,(H,42,47)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,60,61)(H,62,63)(H,41,45,48)/t25-,26-,27-/m0/s1

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InChIKey

InChI 1.06GSTABKNLIUJVNF-QKDODKLFSA-N

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PDB entries

Showing all 1 items

PDB-8q77:
STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BISUBSTRATE INHIBITOR ARC-780

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