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- ChemComp-4LD: 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LD
NameName: 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

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Chemical information

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

4z93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z93
History
Create componentApr 10, 2015
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 12.01COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C
CACTVS 3.385COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
OpenEye OEToolkits 1.9.2Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
OpenEye OEToolkits 1.9.2Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC

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InChI

InChI 1.03InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)

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InChIKey

InChI 1.03WHDUHJYPRJXLGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole
OpenEye OEToolkits 1.9.24-[1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-4z93:
BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18.

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