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- ChemComp-3IR: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IR
NameName: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
Synonyms: ((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide

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Chemical information

Composition
Formula: C13H12N2OS / Number of atoms: 29 / Formula weight: 244.312 / Formal charge: 0
Others

7oz5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OZ5
History
Create componentJun 25, 2021
Initial releaseDec 8, 2021
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC2C(=O)Nc3nccs3

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1sccn1)[C@@H]2C[C@H]2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@H]2C(=O)Nc3nccs3

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InChI

InChI 1.03InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1

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InChIKey

InChI 1.03ZOOMNALRJFPRHO-WDEREUQCSA-N

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PDB entries

Showing all 2 items

PDB-7oz5:
Crystal structure of HIV-1 reverse transcriptase with a double stranded DNA in complex with fragment 166 at the transient P-pocket.

PDB-7ozw:
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket

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