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XMP-629   Click here for help

GtoPdb Ligand ID: 14069

Synonyms: XOMA-629
Compound class: Peptide
Comment: XMP-629 is an antimicrobial peptide derived from functional domain II of human bactericidal permeability-increasing protein (BPI) [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 CC(C)C[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC2=CC=CC3=C2C=CC=C3)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC4=CC=CC5=C4C=CC=C5)C(=O)O)NC(=O)[C@@H](CCCCN)N
Isomeric SMILES C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)N
InChI InChI=1S/C67H93N15O11/c1-40(2)36-53(79-59(85)49(70)28-11-13-33-68)63(89)80-54(37-42-18-5-4-6-19-42)64(90)77-51(30-17-35-74-67(72)73)61(87)81-55(38-45-24-15-22-43-20-7-9-26-47(43)45)65(91)78-52(31-32-57(71)83)60(86)75-41(3)58(84)76-50(29-12-14-34-69)62(88)82-56(66(92)93)39-46-25-16-23-44-21-8-10-27-48(44)46/h4-10,15-16,18-27,40-41,49-56H,11-14,17,28-39,68-70H2,1-3H3,(H2,71,83)(H,75,86)(H,76,84)(H,77,90)(H,78,91)(H,79,85)(H,80,89)(H,81,87)(H,82,88)(H,92,93)(H4,72,73,74)/t41-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChI Key YSPFONMJJGFGKC-KGEOJHTKSA-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
KLFRXQAKX
HELM Notation Click here for help
PEPTIDE1{[dK].[dL].[dF].[dR].[*C(=O)[C@@H](Cc1cccc2c1cccc2)N* |$_R2;;;;;;;;;;;;;;;;_R1$|].[dQ].[dA].[dK].[*N[C@H](Cc1cccc2c1cccc2)C(=O)O |$_R1;;;;;;;;;;;;;;;;$|]}$$$$
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