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6ZT : Summary
Code
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6ZT
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One-letter code
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X
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Molecule name
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(4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
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Systematic names
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Formula
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C32 H34 Cl2 N4 O3
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Formal charge
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0
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Molecular weight
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593.543 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccccc1n2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C |
SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1cc(ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
Cc1cc(ccc1[C@H]2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl |
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IUPAC InChI | InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1 |
IUPAC InChI key | YBMQYNARIZUNIO-HKBQPEDESA-N |
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wwPDB Information |
Atom count
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75 (41 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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2016-08-03
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Last modified at
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2016-09-02
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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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