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- ChemComp-ODB: (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: ODB
NameName: (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide
Synonyms: P2 macrocycle; (10S,14S,17R)-14-(3-guanidinopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-17-carboxamide

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Chemical information

Composition
Formula: C33H46N8O5S / Number of atoms: 93 / Formula weight: 666.834 / Formal charge: 0
Others

6gwe

Type: peptide-like / PDB classification: HETAIN / Three letter code: ODB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GWE
History
Create componentFeb 27, 2020
Initial releaseMar 18, 2020
Modify synonymsAug 28, 2021
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

CACTVS 3.385NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1=O)C(N)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(CC(=O)N3CCCC3CC(=O)NC(C(=O)NC(CSC2)C(=O)N)CCCNC(=N)N)Cc4ccccc4CO

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SMILES CANONICAL

CACTVS 3.385NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2CN(CC(=O)N3CCC[C@H]3CC(=O)N1)Cc4ccccc4CO)C(=O)N

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InChI

InChI 1.03InChI=1S/C33H46N8O5S/c34-31(45)28-21-47-20-25-10-4-2-8-23(25)17-40(16-22-7-1-3-9-24(22)19-42)18-30(44)41-14-6-11-26(41)15-29(43)38-27(32(46)39-28)12-5-13-37-33(35)36/h1-4,7-10,26-28,42H,5-6,11-21H2,(H2,34,45)(H,38,43)(H,39,46)(H4,35,36,37)/t26-,27-,28-/m0/s1

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InChIKey

InChI 1.03IXLKCOMKHVAIOV-KCHLEUMXSA-N

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PDB entries

Showing all 1 items

PDB-6gwe:
Crystal structure of Thrombin bound to P2 macrocycle

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