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90T : Summary
Code ![](/pdbe/static/images/help.png)
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90T
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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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(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid
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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 H21 Cl N4 O4 S
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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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484.955 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 |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH](C4)C(O)=O)nc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=O)nc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H21ClN4O4S/c1-13-4-2-7-17(24)19(13)27-20(29)18-11-25-23(33-18)26-16-6-3-5-14(10-16)21(30)28-9-8-15(12-28)22(31)32/h2-7,10-11,15H,8-9,12H2,1H3,(H,25,26)(H,27,29)(H,31,32)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RQFQWAHQNYFCJN-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (33 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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2017-03-31
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-02
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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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