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- ChemComp-3ZM: 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ZM
NameName: 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C22H25ClN4O2S / Number of atoms: 55 / Formula weight: 444.978 / Formal charge: 0
Others

4rz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ZM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RZ8
History
Create componentDec 22, 2014
Initial releaseSep 9, 2015
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

ACDLabs 12.01O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4
CACTVS 3.385Cc1nc(sc1CO)[CH](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[CH]4CCCCN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO

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SMILES CANONICAL

CACTVS 3.385Cc1nc(sc1CO)[C@@H](NC(=O)c2[nH]c(cc2)c3ccc(Cl)cc3)[C@H]4CCCCN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO

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InChI

InChI 1.03InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1

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InChIKey

InChI 1.03FITIBROTOQOZHT-XLIONFOSSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.65-(4-chlorophenyl)-N-[(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-[(2R)-piperidin-2-yl]methyl]-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4rz8:
Crystal structure of HIV-1 gp120 core in complex with NBD-11021, a small molecule CD4-antagonist

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