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JWZ : Summary
Code
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JWZ
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One-letter code
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X
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Molecule name
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4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
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Systematic names
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Formula
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C35 H57 N7 O2
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Formal charge
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0
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Molecular weight
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607.873 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(CCCN1CN(c2ccccc2)[C]3(CCN(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5ccccc5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN(CC6)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/N)\N1CCC(CC1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O |
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IUPAC InChI | InChI=1S/C35H57N7O2/c1-33(2)28-11-10-27(30(33)24-28)12-19-39-20-15-35(16-21-39)31(43)41(26-42(35)29-8-5-4-6-9-29)18-7-17-38(3)25-34(44)13-22-40(23-14-34)32(36)37/h4-6,8-9,27-28,30,44H,7,10-26H2,1-3H3,(H3,36,37)/t27-,28-,30-/m0/s1 |
IUPAC InChI key | BOKDSYBHRKGRCS-XEVVZDEMSA-N |
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wwPDB Information |
Atom count
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101 (44 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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2019-04-09
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Last modified at
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2020-05-08
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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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