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- ChemComp-O61: N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O61
NameName: N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H24ClN7O3S / Number of atoms: 63 / Formula weight: 562.043 / Formal charge: 0
Others

3sos

BXW

PHE

BXR

Type: peptide-like / PDB classification: HETAIN / Three letter code: O61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SOS / Subcomponent: BXW, PHE, BXR
History
Create componentJul 25, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5
CACTVS 3.370Clc1ccc(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5

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InChI

InChI 1.03InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1

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InChIKey

InChI 1.03IAXDWTLDVZYTHX-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
OpenEye OEToolkits 1.7.2N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-oxidanylidene-4H-1,4-benzothiazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-3sos:
Benzothiazinone inhibitor in complex with FXIa

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