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- ChemComp-6GI: 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GI
NameName: 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine

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Chemical information

Composition
Formula: C26H23N7O3 / Number of atoms: 59 / Formula weight: 481.506 / Formal charge: 0
Others

7w5o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6GI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W5O
History
Create componentFeb 10, 2022
Initial releaseFeb 23, 2022
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385NC1=Nc2nc3cc4OCCCOc4cc3n2[CH](N1)c5ccc(OCc6cn7ccccc7n6)cc5
OpenEye OEToolkits 2.0.7c1ccn2cc(nc2c1)COc3ccc(cc3)C4NC(=Nc5n4c6cc7c(cc6n5)OCCCO7)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2nc3cc4OCCCOc4cc3n2[C@@H](N1)c5ccc(OCc6cn7ccccc7n6)cc5
OpenEye OEToolkits 2.0.7c1ccn2cc(nc2c1)COc3ccc(cc3)C4NC(=Nc5n4c6cc7c(cc6n5)OCCCO7)N

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InChI

InChI 1.03InChI=1S/C26H23N7O3/c27-25-30-24(33-20-13-22-21(34-10-3-11-35-22)12-19(20)29-26(33)31-25)16-5-7-18(8-6-16)36-15-17-14-32-9-2-1-4-23(32)28-17/h1-2,4-9,12-14,24H,3,10-11,15H2,(H3,27,29,30,31)/t24-/m1/s1

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InChIKey

InChI 1.03YNNIPDFDZWDMRE-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-7w5o:
Crystal structure of ERK2 with an allosteric inhibitor

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