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- ChemComp-Z1Z: (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z1Z
NameName: (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide

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Chemical information

Composition
Formula: C20H27ClFN5O4 / Number of atoms: 58 / Formula weight: 455.911 / Formal charge: 0
Others

8gd3

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z1Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GD3
History
Create componentMar 6, 2023
Initial releaseJun 7, 2023
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 12.01O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN
CACTVS 3.385NCC(=O)N1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl

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SMILES CANONICAL

CACTVS 3.385NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl

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InChI

InChI 1.06InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1

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InChIKey

InChI 1.06IUMJQOWKMYPJNQ-KGLIPLIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7(3~{S},5~{R})-1-[4-(2-azanylethanoyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-8gd3:
Crystal Structure of HIV-1 LM/HT Clade A/E CRF01 GP120 Core in Complex with DL-I-101

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