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- ChemComp-NXR: N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NXR
NameName: N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C32H34N4O2S / Number of atoms: 73 / Formula weight: 538.703 / Formal charge: 0
Others

7ufe

Type: non-polymer / PDB classification: HETAIN / Three letter code: NXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UFE
History
Create componentApr 13, 2022
Initial releaseJul 27, 2022
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(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
CACTVS 3.385O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)NC(=O)c4cccnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4

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InChI

InChI 1.03InChI=1S/C32H34N4O2S/c37-31(28-16-9-18-34-23-28)36-29(20-25-10-3-1-4-11-25)24-39-30(21-26-12-5-2-6-13-26)32(38)35-19-8-15-27-14-7-17-33-22-27/h1-7,9-14,16-18,22-23,29-30H,8,15,19-21,24H2,(H,35,38)(H,36,37)/t29-,30+/m0/s1

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InChIKey

InChI 1.03CGXUDBVKADUBKA-XZWHSSHBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7ufe:
Human CYP3A4 bound to an inhibitor

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