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- ChemComp-ULZ: 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine -

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Basic information

EntryDatabase: PDB chemical components / ID: ULZ
NameName: 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

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Chemical information

Composition
Formula: C18H19BrN4O / Number of atoms: 43 / Formula weight: 387.274 / Formal charge: 0
Others

7nqo

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQO
History
Create componentMar 2, 2021
Initial releaseFeb 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

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InChIKey

InChI 1.03LPEIQZYVQYBIQO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nqo:
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21

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