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ZNM : Summary
Code ![](/pdbe/static/images/help.png)
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ZNM
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C27 H31 F5 N4 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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522.553 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO |
SMILES
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CACTVS |
3.385 |
C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GQCXHIKRWBIQMD-AKJBCIBTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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68 (37 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2021-05-11
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-28
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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