tin protoporphyrin IX   Click here for help

GtoPdb Ligand ID: 5279

Synonyms: Sn protoporphyrin | Sn-heme
Compound class: Synthetic organic
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES C=Cc1c2C=c3[n-]c(=Cc4[n-]c(C=c5[n-]c(=Cc(c1C)[n-]2)c(C=C)c5C)c(c4CCC(=O)O)C)c(c3C)CCC(=O)O.[Sn+4]
Isomeric SMILES C=Cc1c2/C=c/3\[n-]c(=Cc4[n-]c(/C=c/5\[n-]/c(=C\c(c1C)[n-]2)/c(C=C)c5C)c(c4CCC(=O)O)C)c(c3C)CCC(=O)O.[Sn+4]
InChI InChI=1S/C34H32N4O4.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16?;
InChI Key VWEYNEFKXXWVHZ-IBPJAKCHSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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