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9HZ : Summary
Code ![](/pdbe/static/images/help.png)
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9HZ
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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)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
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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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C24 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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450.917 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 |
COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC)c4ccc(cc4)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC)c4ccc(cc4)Cl)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LNODZYMQLCXVKL-GCJKJVERSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (32 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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