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- ChemComp-GR1: 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR1
NameName: 6-carbamimidoyl-2-[5-(3-diethylcarbamoyl-phenyl)-2-hydroxy-indan-1-yl]-hexanoic acid
Synonyms: GR179849

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Chemical information

Composition
Formula: C27H35N3O4 / Number of atoms: 69 / Formula weight: 465.585 / Formal charge: 0
Others

1qj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GR1 / Model coordinates PDB-ID: 1QJ7
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(N(CC)CC)c3cc(c1cc2c(cc1)C(C(C(=O)O)CCCCC(=[N@H])N)C(O)C2)ccc3
CACTVS 3.341CCN(CC)C(=O)c1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C27H35N3O4/c1-3-30(4-2)26(32)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23(31)25(21)22(27(33)34)10-5-6-11-24(28)29/h7-9,12-15,22-23,25,31H,3-6,10-11,16H2,1-2H3,(H3,28,29)(H,33,34)/t22-,23+,25-/m1/s1

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InChIKey

InChI 1.03VACZRUKFUJTPNR-GIFXNVAJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,7E)-7-amino-2-{(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid
OpenEye OEToolkits 1.5.0(2R)-7-amino-2-[(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-imino-heptanoic acid

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PDB entries

Showing all 1 items

PDB-1qj7:
Novel Covalent Active Site Thrombin Inhibitors

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