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NWR : Summary
Code
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NWR
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One-letter code
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X
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Molecule name
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(8~{S},14~{S},18~{E})-8-[(4-chlorophenyl)methyl]-3,21-dithia-7,10,16-triazatricyclo[21.2.2.1^{10,14}]octacosa-1(26),18,23(27),24-tetraene-6,9,15-trione
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Systematic names
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Formula
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C30 H36 Cl N3 O3 S2
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Formal charge
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0
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Molecular weight
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586.208 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Clc1ccc(C[CH]2NC(=O)CCSCc3ccc(CSCC=CCNC(=O)[CH]4CCC[N](C4)C2=O)cc3)cc1 |
SMILES
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OpenEye OEToolkits |
3.1.0.0 |
c1cc2ccc1CSCCC(=O)NC(C(=O)N3CCCC(C3)C(=O)NCC=CCSC2)Cc4ccc(cc4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc(C[C@@H]2NC(=O)CCSCc3ccc(CSC/C=C/CNC(=O)[C@H]4CCC[N@@](C4)C2=O)cc3)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
3.1.0.0 |
c1cc2ccc1CSCCC(=O)N[C@H](C(=O)N3CCC[C@@H](C3)C(=O)NC/C=C/CSC2)Cc4ccc(cc4)Cl |
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IUPAC InChI | InChI=1S/C30H36ClN3O3S2/c31-26-11-9-22(10-12-26)18-27-30(37)34-15-3-4-25(19-34)29(36)32-14-1-2-16-38-20-23-5-7-24(8-6-23)21-39-17-13-28(35)33-27/h1-2,5-12,25,27H,3-4,13-21H2,(H,32,36)(H,33,35)/b2-1+/t25-,27-/m0/s1 |
IUPAC InChI key | PYZAWVLVOFYELK-DXKRRACBSA-N |
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wwPDB Information |
Atom count
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75 (39 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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2022-08-24
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Last modified at
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2023-11-24
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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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