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- ChemComp-9S0: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9S0
NameName: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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Chemical information

Composition
Formula: C17H17N5O5 / Number of atoms: 44 / Formula weight: 371.347 / Formal charge: 0
Others

6a7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9S0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A7A
History
Create componentJul 5, 2018
Initial releaseJul 3, 2019
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

ACDLabs 12.01O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3
CACTVS 3.385CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
OpenEye OEToolkits 2.0.6CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N

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SMILES CANONICAL

CACTVS 3.385CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
OpenEye OEToolkits 2.0.6CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N

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InChI

InChI 1.03InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1

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InChIKey

InChI 1.03RWKXJNWNTFOJQN-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
OpenEye OEToolkits 2.0.6(4~{R})-6-azanyl-4-(3-methoxy-5-nitro-4-oxidanyl-phenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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PDB entries

Showing all 2 items

PDB-6a7a:
AKR1C1 complexed with new inhibitor with novel scaffold

PDB-6a7b:
AKR1C3 complexed with new inhibitor with novel scaffold

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