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- ChemComp-91G: N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91G
NameName: N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

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Chemical information

Composition
Formula: C30H33ClN6O3 / Number of atoms: 73 / Formula weight: 561.074 / Formal charge: 0
Others

5v9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V9O
History
Create componentMar 27, 2017
Initial releaseAug 23, 2017
External linksUniChem / ChemSpider / 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 12.01N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl

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InChI

InChI 1.03InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)

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InChIKey

InChI 1.03SOUWALPBQZASOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
OpenEye OEToolkits 2.0.63-[[6-chloranyl-7-(3-oxidanylnaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-~{N},~{N}-dimethyl-propanamide

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PDB entries

Showing all 1 items

PDB-5v9o:
KRAS G12C inhibitor

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