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- ChemComp-L86: (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18,19-DODECA... -

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Basic information

EntryDatabase: PDB chemical components / ID: L86
NameName: (11S)-11-benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacycloheni
Synonyms: COMPOUND 31

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Chemical information

Composition
Formula: C27H33ClN6O2 / Number of atoms: 69 / Formula weight: 509.043 / Formal charge: 0
Others

1nm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L86 / Model coordinates PDB-ID: 1NM6
History
Create componentJan 21, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 10.04O=C3NCc1ccccc1CCNCCCNCC(NC2=NC=C(Cl)N(C2=O)C3)Cc4ccccc4
CACTVS 3.341ClC1=CN=C2N[CH](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl

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SMILES CANONICAL

CACTVS 3.341ClC1=CN=C2N[C@H](CNCCCNCCc3ccccc3CNC(=O)CN1C2=O)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H]2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl

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InChI

InChI 1.03InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1

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InChIKey

InChI 1.03LYVSCNRRXJZCRV-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-1nm6:
thrombin in complex with selective macrocyclic inhibitor at 1.8A

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