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H7B : Summary
Code ![](/pdbe/static/images/help.png)
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H7B
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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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2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
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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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C27 H31 Cl N6 O2
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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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507.027 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 |
COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | TWEGKGBKRSDRFW-QHCPKHFHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (36 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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2018-11-19
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Last modified at ![](/pdbe/static/images/help.png)
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2019-11-22
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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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