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KSZ : Summary
Code ![](/pdbe/static/images/help.png)
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KSZ
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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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~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate
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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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C28 H33 Cl N6 O4
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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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553.052 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)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H33ClN6O4/c1-17-33-34-26-22(16-24(36)30-13-6-14-31-27(37)39-28(2,3)4)32-25(18-7-9-19(29)10-8-18)21-15-20(38-5)11-12-23(21)35(17)26/h7-12,15,22H,6,13-14,16H2,1-5H3,(H,30,36)(H,31,37)/t22-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VWFMCFRXMUQNOU-QFIPXVFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (39 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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2019-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-26
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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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