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- ChemComp-TIT: N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCA... -

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Basic information

EntryDatabase: PDB chemical components / ID: TIT
NameName: N-((3S,4S)-5-[(4-bromobenzyl)oxy]-3-hydroxy-4-{[N-(pyridin-2-ylcarbonyl)-L-valyl]amino}pentanoyl)-L-alanyl-L-leucinamide

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Chemical information

Composition
Formula: C32H45BrN6O7 / Number of atoms: 91 / Formula weight: 705.64 / Formal charge: 0
Others

1w6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TIT / Model coordinates PDB-ID: 1W6H
History
Create componentAug 18, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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=C(NC(C(=O)NC(C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)COCc1ccc(Br)cc1)C(C)C)c2ncccc2
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](COCc1ccc(Br)cc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)N)NC(=O)C(C)NC(=O)CC(C(COCc1ccc(cc1)Br)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C[C@@H]([C@H](COCc1ccc(cc1)Br)NC(=O)[C@H](C(C)C)NC(=O)c2ccccn2)O

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InChI

InChI 1.03InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1

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InChIKey

InChI 1.03QXHNYZQKWOKULQ-QPGFMSSHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-{[(1S,2S)-1-{[(4-bromobenzyl)oxy]methyl}-4-{[(1S)-2-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-1-methyl-2-oxoethyl]amino}-2-hydroxy-4-oxobutyl]carbamoyl}-2-methylpropyl]pyridine-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]pyridine-2-carboxamide

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PDB entries

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PDB-1w6h:
Novel plasmepsin II-inhibitor complex

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