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- ChemComp-Y3V: (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3V
NameName: (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C16H24N4O2 / Number of atoms: 46 / Formula weight: 304.387 / Formal charge: 0
Others

5s9h
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S9H
History
Create componentFeb 3, 2021
Initial releaseFeb 17, 2021
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

ACDLabs 12.01N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C)C3
CACTVS 3.385C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3C

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InChI

InChI 1.03InChI=1S/C16H24N4O2/c1-12-11-19(15(21)14-4-3-7-18(14)2)8-9-20(12)16(22)17-10-13-5-6-13/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,22)/t12-/m0/s1

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InChIKey

InChI 1.03XDZATLOJFOESFE-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{R})-~{N}-(cyclopropylmethyl)-2-methyl-4-(1-methylpyrrol-2-yl)carbonyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-8bw3:
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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