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- ChemComp-83J: 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83J
NameName: 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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Chemical information

Composition
Formula: C24H23N7O4 / Number of atoms: 58 / Formula weight: 473.484 / Formal charge: 0
Others

5u7o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 83J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U7O
History
Create componentDec 21, 2016
Initial releaseAug 30, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C1CN(CCN1C(c2ccccc2)=O)C(=O)C(c5c4c(c(n3cnc(C)n3)ncc4OC)nc5)=O
CACTVS 3.385COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13
OpenEye OEToolkits 2.0.6Cc1ncn(n1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c(cn2)OC

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SMILES CANONICAL

CACTVS 3.385COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13
OpenEye OEToolkits 2.0.6Cc1ncn(n1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c(cn2)OC

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InChI

InChI 1.03InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

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InChIKey

InChI 1.03QRPZBKAMSFHVRW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
OpenEye OEToolkits 2.0.61-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione

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PDB entries

Showing all 3 items

PDB-5u7o:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-626529 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom

PDB-8czz:
Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer with LMHS mutations in complex with Temsavir, 8ANC195, and 10-1074

PDB-8ttw:
Cryo-EM structure of BG505 SOSIP.664 HIV-1 Env trimer in complex with temsavir, 8ANC195, and 10-1074

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