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- ChemComp-7GQ: N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7GQ
NameName: N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide

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Chemical information

Composition
Formula: C22H20Cl2N8O2 / Number of atoms: 54 / Formula weight: 499.353 / Formal charge: 0
Others

5tnt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TNT
History
Create componentOct 21, 2016
Initial releaseApr 26, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 12.01Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O
CACTVS 3.385Cc1ncn(n1)c2ccc(C(=O)N[CH]3[CH]4CC[CH]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)NC3C4CCC3N(C4)c5c6c(c(cn5)Cl)c(no6)N

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SMILES CANONICAL

CACTVS 3.385Cc1ncn(n1)c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5c6c(c(cn5)Cl)c(no6)N

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InChI

InChI 1.03InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1

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InChIKey

InChI 1.03KWAYYBDVPSPGPN-SDDDUWNISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
OpenEye OEToolkits 2.0.6~{N}-[(1~{S},4~{S},7~{R})-2-(3-azanyl-4-chloranyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloranyl-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

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PDB entries

Showing all 1 items

PDB-5tnt:
Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors

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