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UIZ : Summary
Code
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UIZ
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One-letter code
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X
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Molecule name
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(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE
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Systematic names
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Formula
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C31 H32 N4 O3
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Formal charge
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0
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Molecular weight
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508.611 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N(C(Cc1ccccc1)C5C2C(c3ccc(C(=[N@H])N)cc3)N4CCCC45)Cc6ccc7OCOc7c6 |
SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc6c(c5)OCO6)Cc7ccccc7)N |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@H](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@@H](N(C3=O)Cc5ccc6c(c5)OCO6)Cc7ccccc7)\N |
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IUPAC InChI | InChI=1S/C31H32N4O3/c32-30(33)22-11-9-21(10-12-22)29-28-27(23-7-4-14-34(23)29)24(15-19-5-2-1-3-6-19)35(31(28)36)17-20-8-13-25-26(16-20)38-18-37-25/h1-3,5-6,8-13,16,23-24,27-29H,4,7,14-15,17-18H2,(H3,32,33)/t23-,24?,27+,28-,29-/m0/s1 |
IUPAC InChI key | APELQVQIJUTSME-UDOPOUDQSA-N |
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wwPDB Information |
Atom count
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70 (38 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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2005-02-03
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Last modified at
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2011-06-04
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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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