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- ChemComp-167: 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 167
NameName: 6-carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-yl]-hexanoic acid
Synonyms: GR167088

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Chemical information

Composition
Formula: C23H28N2O4 / Number of atoms: 57 / Formula weight: 396.479 / Formal charge: 0
Others

1qj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 167 / Model coordinates PDB-ID: 1QJ6
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / 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=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC)c3)CCCCC(=[N@H])N
CACTVS 3.341COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341COc1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0COc1cccc(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/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1

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InChIKey

InChI 1.03NMOUMGFCBOWPAB-RZUBCFFCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1qj6:
Novel Covalent Active Site Thrombin Inhibitors

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