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ZS2 : Summary
Code
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ZS2
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One-letter code
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X
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Molecule name
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(4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
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Systematic names
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Formula
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C30 H24 F N7 O3
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Formal charge
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0
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Molecular weight
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549.555 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c4ccccc4ccn3)F)C(=O)Nc5ccc6c(c5)cn[nH]6 |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c4ccccc4ccn3)F)C(=O)Nc5ccc6c(c5)cn[nH]6 |
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IUPAC InChI | InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)/t27-/m0/s1 |
IUPAC InChI key | UGYAZGXSMRGKRD-MHZLTWQESA-N |
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wwPDB Information |
Atom count
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65 (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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2016-01-11
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Last modified at
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2016-05-06
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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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