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FWZ : Summary
Code
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FWZ
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One-letter code
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X
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Molecule name
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(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C49 H58 F N9 O6 S
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Formal charge
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0
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Molecular weight
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920.105 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O |
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IUPAC InChI | InChI=1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1 |
IUPAC InChI key | UTZVLJZPTDCKCT-XBPZXCMESA-N |
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wwPDB Information |
Atom count
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124 (66 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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2018-08-09
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Last modified at
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2019-06-07
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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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