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- ChemComp-0M1: N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0M1
NameName: N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide

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Chemical information

Composition
Formula: C15H19ClFN3O4 / Number of atoms: 43 / Formula weight: 359.78 / Formal charge: 0
Others

4dvv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0M1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DVV
History
Create componentNov 8, 2012
Modify model coordinates codeFeb 14, 2013
Initial releaseFeb 22, 2013
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 12.01Clc1ccc(cc1F)NC(=O)C(=O)NCC2OC(OC2CN)(C)C
CACTVS 3.370CC1(C)O[CH](CN)[CH](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
OpenEye OEToolkits 1.7.6CC1(OC(C(O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
OpenEye OEToolkits 1.7.6CC1(O[C@H]([C@@H](O1)CNC(=O)C(=O)Nc2ccc(c(c2)F)Cl)CN)C

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InChI

InChI 1.03InChI=1S/C15H19ClFN3O4/c1-15(2)23-11(6-18)12(24-15)7-19-13(21)14(22)20-8-3-4-9(16)10(17)5-8/h3-5,11-12H,6-7,18H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m0/s1

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InChIKey

InChI 1.03KUDYRECLZBUMDK-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
OpenEye OEToolkits 1.7.6N-[[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N'-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

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PDB entries

Showing all 1 items

PDB-4dvv:
Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AS-I-261

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