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GI8 : Summary
Code
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GI8
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One-letter code
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X
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Molecule name
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(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
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Systematic names
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Formula
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C24 H23 N5 O2 S
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Formal charge
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0
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Molecular weight
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445.537 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N |
Canonical SMILES
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CACTVS |
3.385 |
COCc1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N |
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IUPAC InChI | InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1 |
IUPAC InChI key | DRGJPMMQBOXCQB-DEOSSOPVSA-N |
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wwPDB Information |
Atom count
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55 (32 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-09-14
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Last modified at
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2017-07-07
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Status
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Released
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Obsoleted
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Not Assigned
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