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- ChemComp-GGI: (5S,8R,18S,21R)-N-{[4-(aminomethyl)phenyl]methyl}-21-[(benzenesul... -

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Basic information

EntryDatabase: PDB chemical components / ID: GGI
NameName: (5S,8R,18S,21R)-N-{[4-(aminomethyl)phenyl]methyl}-21-[(benzenesulfonyl)amino]-3,11,20-trioxo-2,5,8,12,19-pentaazatetracyclo[21.2.2.2~5,8~.2~13,16~]hentriaconta-1(25),13,15,23,26,28-hexaene-18-carboxamide

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Chemical information

Composition
Formula: C41H48N8O6S / Number of atoms: 104 / Formula weight: 780.935 / Formal charge: 0
Others

7t53
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: GGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T53
History
Create componentDec 21, 2021
Initial releaseFeb 8, 2023
External linksUniChem / ChemSpider / 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 12.01NCc1ccc(cc1)CNC(=O)C1NC(=O)C(NS(=O)(=O)c2ccccc2)Cc2ccc(NC(=O)CN3CCN(CCC(=O)Nc4ccc(C1)cc4)CC3)cc2
CACTVS 3.385NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4

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InChI

InChI 1.03InChI=1S/C41H48N8O6S/c42-26-31-6-8-32(9-7-31)27-43-40(52)36-24-29-10-14-33(15-11-29)44-38(50)18-19-48-20-22-49(23-21-48)28-39(51)45-34-16-12-30(13-17-34)25-37(41(53)46-36)47-56(54,55)35-4-2-1-3-5-35/h1-17,36-37,47H,18-28,42H2,(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t36-,37+/m0/s1

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InChIKey

InChI 1.03SQSMWNRDSJSLTQ-PQQNNWGCSA-N

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PDB-8f7u:
Macrocyclic Plasmin Inhibitor

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