0MV
(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Created: | 2012-03-07 |
Last modified: | 2012-03-07 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 38 |
Chiral Atom Count | 1 |
Bond Count | 41 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
Systematic Name (OpenEye OEToolkits) | (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
Formula | C18 H15 N3 O2 |
Molecular Weight | 305.331 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4 |
SMILES | CACTVS | 3.370 | O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4ccccc34 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=O)N3 |
Canonical SMILES | CACTVS | 3.370 | O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[nH]c4ccccc34 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)Nc4ccccc4C(=O)N3 |
InChI | InChI | 1.03 | InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | AQDZAHJUWYRHGM-INIZCTEOSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 10017963 |
ChEMBL | CHEMBL479914 |