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- ChemComp-JDP: 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDP
NameName: 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide

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Chemical information

Composition
Formula: C24H23N5O2 / Number of atoms: 54 / Formula weight: 413.472 / Formal charge: 0
Others

6mck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JDP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MCK
History
Create componentSep 4, 2018
Initial releaseJan 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / PubChem / SureChEMBL / 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 12.01c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4c3COCC4)c5
CACTVS 3.385Cc1cc2c(cccc2C(N)=O)n1c3nc4CCOCc4c(NCc5ccccc5)n3
OpenEye OEToolkits 2.0.6Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cccc2C(N)=O)n1c3nc4CCOCc4c(NCc5ccccc5)n3
OpenEye OEToolkits 2.0.6Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)

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InChIKey

InChI 1.03RDALZZCKQFLGJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
OpenEye OEToolkits 2.0.62-methyl-1-[4-[(phenylmethyl)amino]-7,8-dihydro-5~{H}-pyrano[4,3-d]pyrimidin-2-yl]indole-4-carboxamide

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PDB entries

Showing all 5 items

PDB-6mck:
p97 D1D2 with CB5083 bound

PDB-7rli:
Cryo-EM structure of human p97 bound to CB-5083 and ADP.

PDB-7rlj:
Cryo-EM structure of human p97 bound to CB-5083 and ATPgS.

PDB-9ox9:
Cryo-EM structure of S. Mansoni p97 bound to CB-5083

PDB-9y05:
Cryo-EM structure of human VCP/p97-R89W mutant bound to CB-5083

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