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- ChemComp-4O4: 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4O4
NameName: 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide

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Chemical information

Composition
Formula: C25H28ClN3O6S / Number of atoms: 64 / Formula weight: 534.024 / Formal charge: 0
Others

4zh8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4O4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZH8
History
Create componentApr 24, 2015
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / 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 12.01CCC(CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)cc4)(=O)=O)=O
CACTVS 3.385CCC(=O)CN([CH]1C=CN([CH](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3
OpenEye OEToolkits 1.9.2CCC(=O)CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl

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SMILES CANONICAL

CACTVS 3.385CCC(=O)CN([C@H]1C=CN([C@@H](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3
OpenEye OEToolkits 1.9.2CCC(=O)CN([C@H]1C=CN(C1=O)[C@@H](C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl

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InChI

InChI 1.03InChI=1S/C25H28ClN3O6S/c1-3-21(30)16-29(36(33,34)22-7-5-18-14-20(26)6-4-19(18)15-22)23-8-9-28(25(23)32)17(2)24(31)27-10-12-35-13-11-27/h4-9,14-15,17,23H,3,10-13,16H2,1-2H3/t17-,23-/m0/s1

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InChIKey

InChI 1.03MPHFQCQENHLINH-SBUREZEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
OpenEye OEToolkits 1.9.26-chloranyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-3H-pyrrol-3-yl]-N-(2-oxidanylidenebutyl)naphthalene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-4zh8:
Factor Xa complex with GTC000006

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