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- ChemComp-U3V: (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3V
NameName: (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

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Chemical information

Composition
Formula: C24H38N6O4 / Number of atoms: 72 / Formula weight: 474.596 / Formal charge: 0
Others

6wfg

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WFG
History
Create componentApr 15, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O
CACTVS 3.385CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[CH]3CCCC(=O)N3
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3CCCC(=O)N3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)C)C(=O)N2CCC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC(=O)N3

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InChI

InChI 1.03InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1

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InChIKey

InChI 1.03SLKUTPSFHQUWLD-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(2~{S})-3-[1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)carbonylpiperidin-4-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-piperidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6wfg:
Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology

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