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- ChemComp-BSI: 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: BSI
NameName: 2-(biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C22H19NO4S / Number of atoms: 47 / Formula weight: 393.456 / Formal charge: 0
Others

1bzs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BSI / Model coordinates PDB-ID: 1BZS
History
Create componentAug 4, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=S(=O)(c2ccc(c1ccccc1)cc2)N4C(C(=O)O)Cc3c(cccc3)C4
CACTVS 3.341OC(=O)[CH]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4CC3C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H]1Cc2ccccc2CN1[S](=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)[N@@]3Cc4ccccc4C[C@@H]3C(=O)O

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InChI

InChI 1.03InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1

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InChIKey

InChI 1.03BNVMUDXGABBWGP-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-2-(biphenyl-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1bzs:
CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909

PDB-1i76:
COMPLEX OF 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID (D-TIC DERIVATIVE) WITH T CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)

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