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9J5 : Summary
Code ![](/pdbe/static/images/help.png)
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9J5
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H23 Cl N4 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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438.907 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(C1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC[C@H]([C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WAXCRXSIHVMWFF-UTKZUKDTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-05-24
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Last modified at ![](/pdbe/static/images/help.png)
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2018-02-09
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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