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KJT : Summary
Code
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KJT
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One-letter code
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X
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Molecule name
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diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium
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Systematic names
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Formula
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C44 H63 N4 O6 S
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Formal charge
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1
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Molecular weight
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776.059 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC |
Canonical SMILES
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CACTVS |
3.385 |
CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC |
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IUPAC InChI | InChI=1S/C44H63N4O6S/c1-3-47(4-2)40-18-16-38-29-42(43(49)30-39(38)27-40)44(50)45-20-23-53-25-26-54-24-22-48(55(51,52)41-19-17-36-14-8-9-15-37(36)28-41)33-35-13-10-21-46(32-35)31-34-11-6-5-7-12-34/h5-9,11-12,14-15,17,19,28,35,38-39,42,44-45,50H,3-4,10,13,16,18,20-27,29-33H2,1-2H3/q+1/t35-,38?,39?,42?,44?/m1/s1 |
IUPAC InChI key | NSZMSICZTXQEMY-KGDAMGMLSA-N |
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wwPDB Information |
Atom count
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118 (55 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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2019-05-28
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Last modified at
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2020-01-17
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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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