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mideplanin   Click here for help

GtoPdb Ligand ID: 10830

Synonyms: CTA A1 | MDL 62873 | MDL-62873 | MDL62873
Compound class: Peptide
Comment: Mideplanin is an experimental glycopeptide antibacterial, that is a semisynthetic amide derivative of teicoplanin [2].
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 OCC1OC(Oc2c3Oc4ccc(cc4Cl)C(OC4OC(CO)C(C(C4NC(=O)C)O)O)C4NC(=O)C(NC(=O)C5c(c3)cc2Oc2ccc(cc2Cl)CC2C(=O)NC(C(=O)N5)c3cc(O)cc(c3)Oc3cc(C(C(=O)N2)N)ccc3O)c2ccc(c(c2)c2c(C(NC4=O)C(=O)NCCCN(C)C)cc(cc2OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)O)NC(=O)CCCCCCC(C)C
Isomeric SMILES OCC1OC(Oc2c3Oc4ccc(cc4Cl)C(OC4OC(CO)C(C(C4NC(=O)C)O)O)C4NC(=O)C(NC(=O)C5c(c3)cc2Oc2ccc(cc2Cl)CC2C(=O)NC(C(=O)N5)c3cc(O)cc(c3)Oc3cc(C(C(=O)N2)N)ccc3O)c2ccc(c(c2)c2c(C(NC4=O)C(=O)NCCCN(C)C)cc(cc2OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)O)NC(=O)CCCCCCC(C)C
InChI InChI=1S/C93H109Cl2N11O32/c1-38(2)11-8-6-7-9-12-65(115)100-73-79(120)76(117)63(36-108)135-92(73)138-83-60-30-45-31-61(83)132-57-20-16-43(28-52(57)95)82(137-91-72(98-39(3)110)78(119)75(116)62(35-107)134-91)74-90(129)104-71(86(125)97-21-10-22-106(4)5)50-33-47(112)34-59(133-93-81(122)80(121)77(118)64(37-109)136-93)66(50)49-27-42(15-17-54(49)113)68(87(126)105-74)102-89(128)70(45)103-88(127)69-44-25-46(111)32-48(26-44)130-58-29-41(14-18-55(58)114)67(96)85(124)99-53(84(123)101-69)24-40-13-19-56(131-60)51(94)23-40/h13-20,23,25-34,38,53,62-64,67-82,91-93,107-109,111-114,116-122H,6-12,21-22,24,35-37,96H2,1-5H3,(H,97,125)(H,98,110)(H,99,124)(H,100,115)(H,101,123)(H,102,128)(H,103,127)(H,104,129)(H,105,126)
InChI Key KVZUWEFUEGGULL-UHFFFAOYSA-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/)
Peptide Sequence Click here for help
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel