GtoPdb is requesting financial support from commercial users. Please see our sustainability page for more information.

CID-078   Click here for help

GtoPdb Ligand ID: 14495

Compound class: Peptide
Comment: CID-078 is an orally bioavailable macrocyclic peptide molecule, optimised for clinical application from the experimental macrocycle CIRc-014. Like its parent, CID-078 disrupts the protein-protein interactions between cyclins A and B and their cognate cyclin-dependent kinases (CDKs), as an anti-tumpour mechanism. The peptide binds to the same RxL motif within the conserved hydrophobic patch on the surface of the cyclins as CIRc-014.
2D Structure
Click here for help

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.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

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/)

✖
Canonical SMILES CC(C)C[C@H]1C(=O)N(C)[C@H](CC2=C(C=CC(=C2)Cl)C3=CN(C)N=C3)C(=O)N(C)CCCCCCC[C@@H](C(=O)N1)N(C)C(=O)[C@@H](C4CC4)NC(=O)[C@H]5C[C@@H](CN5C(=O)C6(CC(C6)(F)F)C(F)(F)F)F
Isomeric SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCCCCCN(C)C(=O)[C@@H](CC2=C(C=CC(Cl)=C2)C3=CN(C)N=C3)N(C)C1=O)N(C)C(=O)[C@H](NC(=O)[C@H]4C[C@H](F)CN4C(=O)C5(CC(F)(F)C5)C(F)(F)F)C6CC6
InChI InChI=1S/C47H63ClF6N8O6/c1-27(2)18-34-41(65)61(6)37(20-29-19-31(48)15-16-33(29)30-22-55-59(4)23-30)42(66)58(3)17-11-9-7-8-10-12-35(39(63)56-34)60(5)43(67)38(28-13-14-28)57-40(64)36-21-32(49)24-62(36)44(68)45(47(52,53)54)25-46(50,51)26-45/h15-16,19,22-23,27-28,32,34-38H,7-14,17-18,20-21,24-26H2,1-6H3,(H,56,63)(H,57,64)/t32-,34-,35-,36+,37+,38+/m0/s1
InChI Key LSUMJDILBCWSIG-UQJCHVLTSA-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
No information available.
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel