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- ChemComp-U2J: (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: U2J
NameName: (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C23H24N10O5S / Number of atoms: 63 / Formula weight: 552.566 / Formal charge: 0
Others

6wfk

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WFK
History
Create componentApr 9, 2020
Initial releaseJul 1, 2020
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 12.01c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O
CACTVS 3.385CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=O)N5
OpenEye OEToolkits 2.0.7CNC(=O)c1csc(n1)C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=O)N5)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C)C(=O)N5
OpenEye OEToolkits 2.0.7CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(C(=O)N5)C

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InChI

InChI 1.03InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1

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InChIKey

InChI 1.03SYFLGRBSBZONAM-DZKIICNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-methyl-2-[(2~{S},4~{S})-4-[[(4~{S})-1-methyl-2,6-bis(oxidanylidene)-1,3-diazinan-4-yl]carbonylamino]-1-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonyl-pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 2 items

PDB-6wfk:
Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology

PDB-6wfn:
Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology

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