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RKI : Summary
Code ![](/pdbe/static/images/help.png)
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RKI
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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-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic 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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C16 H13 N3 O3 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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327.358 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12 |
SMILES
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CACTVS |
3.385 |
OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VCJDDYFVULHGFW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (23 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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2022-06-23
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Last modified at ![](/pdbe/static/images/help.png)
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2022-07-01
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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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