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- ChemComp-098: (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 098
NameName: (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide

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Chemical information

Composition
Formula: C24H29N3O5 / Number of atoms: 61 / Formula weight: 439.504 / Formal charge: 0
Others

3hy9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HY9
History
Create componentJun 24, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
CACTVS 3.341ONC(=O)[CH](NCC1CC1)[CH](Cc2cccc(O)c2)C(=O)N[CH]3[CH](O)Cc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(C2NC(=O)C(Cc3cccc(c3)O)C(C(=O)NO)NCC4CC4)O

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SMILES CANONICAL

CACTVS 3.341ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@H](Cc3cccc(c3)O)[C@@H](C(=O)NO)NCC4CC4)O

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InChI

InChI 1.03InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1

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InChIKey

InChI 1.03UACUZULRKJKTHE-CZYKHXBRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
OpenEye OEToolkits 1.5.0(2S,3R)-2-(cyclopropylmethylamino)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3-hydroxyphenyl)methyl]butanediamide

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PDB entries

Showing all 1 items

PDB-3hy9:
Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound

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