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FJ7 : Summary
Code
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FJ7
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One-letter code
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X
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Molecule name
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(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
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Systematic names
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Formula
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C30 H31 F N4 O3
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Formal charge
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0
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Molecular weight
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514.591 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C6c5c(c4ccccc4n5)CC(N6)C(=O)O)F |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6ccccc6[nH]5)CC(N4)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4N[C@H](Cc5c4[nH]c6ccccc56)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4c5c(c6ccccc6[nH]5)C[C@@H](N4)C(=O)O |
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IUPAC InChI | InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m1/s1 |
IUPAC InChI key | FUHCEERDBRGPQZ-NAKRPHOHSA-N |
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wwPDB Information |
Atom count
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69 (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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2018-04-02
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Last modified at
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2018-09-14
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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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