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- ChemComp-EEJ: methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EEJ
NameName: methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate

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Chemical information

Composition
Formula: C31H31Cl2N9O4 / Number of atoms: 77 / Formula weight: 664.542 / Formal charge: 0
Others

6c0s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C0S
History
Create componentJan 4, 2018
Initial releaseMar 7, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cc(ccc1c5cc(C(NC(\C=C\c2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[CH](C[CH]3CCCN(C3)C(C)=O)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 2.0.6CC(=O)N1CCCC(C1)CC(c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 2.0.6CC(=O)N1CCC[C@@H](C1)C[C@@H](c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

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InChI

InChI 1.03InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1

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InChIKey

InChI 1.03QCCGVMDYTWPPFU-BONIYOLGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
OpenEye OEToolkits 2.0.6methyl ~{N}-[4-[3-chloranyl-6-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3~{R})-1-ethanoylpiperidin-3-yl]ethyl]pyridazin-4-yl]phenyl]carbamate

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PDB entries

Showing all 1 items

PDB-6c0s:
Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate

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