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6W4 : Summary
Code
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6W4
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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~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C32 H34 N6 O2
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Formal charge
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0
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Molecular weight
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534.651 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(cc1)C(CNC(=O)C2CC(CN2C(=O)c3ccc(cc3)CN)n4cc(nn4)C5CC5)c6ccccc6 |
Canonical SMILES
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CACTVS |
3.385 |
NCc1ccc(cc1)C(=O)N2C[C@H](C[C@H]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(cc1)C(CNC(=O)[C@@H]2C[C@@H](CN2C(=O)c3ccc(cc3)CN)n4cc(nn4)C5CC5)c6ccccc6 |
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IUPAC InChI | InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1 |
IUPAC InChI key | YBZBHUMSHGXQNF-FIBWVYCGSA-N |
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wwPDB Information |
Atom count
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74 (40 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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2016-07-08
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Last modified at
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2018-01-12
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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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