neuronostatin   Click here for help

GtoPdb Ligand ID: 5654

Synonyms: neuronostatin-13
Compound class: Endogenous peptide in human, mouse or rat
Species: Human, Pig
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 NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)C)C)C)CC(C)C)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N)CCCN=C(N)N)CCC(=O)N)Cc1ccccc1)CC(C)C)CCC(=O)N
Isomeric SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChI InChI=1S/C64H109N19O17/c1-32(2)27-40(66)54(90)76-42(20-16-26-71-64(69)70)55(91)78-44(22-24-50(68)86)58(94)82-47(30-39-17-12-11-13-18-39)61(97)80-46(29-34(5)6)60(96)79-43(21-23-49(67)85)57(93)77-41(19-14-15-25-65)56(92)83-48(31-84)62(98)81-45(28-33(3)4)59(95)74-37(9)52(88)72-35(7)51(87)73-36(8)53(89)75-38(10)63(99)100/h11-13,17-18,32-38,40-48,84H,14-16,19-31,65-66H2,1-10H3,(H2,67,85)(H2,68,86)(H,72,88)(H,73,87)(H,74,95)(H,75,89)(H,76,90)(H,77,93)(H,78,91)(H,79,96)(H,80,97)(H,81,98)(H,82,94)(H,83,92)(H,99,100)(H4,69,70,71)/t35-,36-,37-,38-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChI Key QMXYKUFZQPEQES-UZSBMYCGSA-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
LRQFLQKSLAAAA
Leu-Arg-Gln-Phe-Leu-Gln-Lys-Ser-Leu-Ala-Ala-Ala-Ala
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