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- ChemComp-Y75: (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminop... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y75
NameName: (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14] ...Name: (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione

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Chemical information

Composition
Formula: C41H49ClN10O3S / Number of atoms: 105 / Formula weight: 797.411 / Formal charge: 0
Others

8frl

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FRL
History
Create componentJan 9, 2023
Initial releaseJan 3, 2024
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 12.01Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12
CACTVS 3.385CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6
OpenEye OEToolkits 2.0.7CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6
OpenEye OEToolkits 2.0.7CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6

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InChI

InChI 1.06InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)/t33-,34-,35-/m0/s1

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InChIKey

InChI 1.06BDHOZQIIBFIAMB-IMKBVMFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
OpenEye OEToolkits 2.0.7(11~{S},14~{S},17~{S})-14-(4-azanylbutyl)-11-(3-azanylpropyl)-22-(6-azanylpyridin-3-yl)-25-chloranyl-17-(1~{H}-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.0^{3,8}]pentacosa-1(21),3,5,7,22,24-hexaene-12,15,18-trione

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PDB entries

Showing all 2 items

PDB-8frl:
Acinetobacter baylyi LptB2FG bound to lipopolysaccharide and a macrocyclic peptide

PDB-8ufh:
Acinetobacter baylyi LptB2FG bound to Acinetobacter baylyi lipopolysaccharide and a macrocyclic peptide

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