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B18 : Summary
Code
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B18
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One-letter code
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X
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Molecule name
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(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
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Systematic names
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Formula
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C21 H24 N6 O3 S
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Formal charge
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0
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Molecular weight
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440.519 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C |
SMILES
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CACTVS |
3.341 |
C[CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C |
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IUPAC InChI | InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1 |
IUPAC InChI key | QWFFPYQWUWLDBV-NSHDSACASA-N |
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wwPDB Information |
Atom count
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55 (31 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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2007-06-19
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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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