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- ChemComp-B2R: 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2R
NameName: 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate
Synonyms: Naphthyridine Carbamate Dimer

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Chemical information

Composition
Formula: C26H29N7O4 / Number of atoms: 66 / Formula weight: 503.553 / Formal charge: 0
Others

6izp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IZP
History
Create componentJan 8, 2019
Modify atom idJul 12, 2019
Initial releaseDec 25, 2019
Modify synonymsJun 5, 2020
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 3.385Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1ccc2ccc(nc2n1)NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
OpenEye OEToolkits 2.0.7Cc1ccc2ccc(nc2n1)NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C

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InChI

InChI 1.03InChI=1S/C26H29N7O4/c1-17-5-7-19-9-11-21(30-23(19)28-17)32-25(34)36-15-3-13-27-14-4-16-37-26(35)33-22-12-10-20-8-6-18(2)29-24(20)31-22/h5-12,27H,3-4,13-16H2,1-2H3,(H,28,30,32,34)(H,29,31,33,35)

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InChIKey

InChI 1.03RLXLNYXAIXVZCE-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-6izp:
Solution structure of the complex of naphthyridine carbamate dimer and an RNA with UGGAA-UGGAA pentad

PDB-7yvw:
NMR determination of the 2:1 binding motif structure involving cytosine flipping out for the recognition of the CGG/CGG triad DNA

PDB-9i9w:
Crystal structure containing UGGAA/UGGAA motif interacting with NCD molecule

PDB-9if0:
RNA duplex containing UGGAA/UGGAA motif interacting with NCD molecule

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