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- ChemComp-9BA: N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9BA
NameName: N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide

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BIRD information

TypeCyclic peptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C28H44N8O5 / Number of atoms: 85 / Formula weight: 572.7 / Formal charge: 0
Others

5vfc

NMM

ABA

9BP

PG9

Type: peptide-like / PDB classification: HETAIN / Three letter code: 9BA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VFC / Subcomponent: NMM, ABA, 9BP, PG9
History
Create componentApr 17, 2017
Modify subcomponent listApr 17, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N
CACTVS 3.385CC[CH]1NC(=O)[CH](CCCNC(=N)NC)NC(=O)[C](C)(CCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
OpenEye OEToolkits 2.0.6CCC1C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCCNC(=N)NC)(C)NC(=O)C(C)C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C)(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C
OpenEye OEToolkits 2.0.6[H]/N=C(\NC)/NCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC[C@@](C(=O)N1)(C)NC(=O)C(C)C)c2ccccc2)CC

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InChI

InChI 1.03InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1

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InChIKey

InChI 1.03ZAIPJVQTYUSDTG-LDFBIXNTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
OpenEye OEToolkits 2.0.6~{N}-[(3~{R},6~{S},9~{S},12~{R})-6-ethyl-12-methyl-9-[3-[(~{N}-methylcarbamimidoyl)amino]propyl]-2,5,8,11-tetrakis(oxidanylidene)-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-5vfc:
WDR5 bound to inhibitor MM-589

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