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- ChemComp-LU7: N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: LU7
NameName: N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide
Synonyms: Argiotoxin 636

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Chemical information

Composition
Formula: C29H52N10O6 / Number of atoms: 97 / Formula weight: 636.787 / Formal charge: 0
Others

6o9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LU7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O9G
History
Create componentMar 14, 2019
Initial releaseMar 20, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Oc1cc(O)ccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN\C(=N)N
CACTVS 3.385N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O)N

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InChI

InChI 1.03InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

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InChIKey

InChI 1.03FTNICLJXPYLDAH-GOTSBHOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[2-[2,4-bis(oxidanyl)phenyl]ethanoylamino]butanediamide

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PDB entries

Showing all 1 items

PDB-6o9g:
Open state GluA2 in complex with STZ and blocked by AgTx-636, after micelle signal subtraction

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