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- ChemComp-3Y4: methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Y4
NameName: methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate

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Chemical information

Composition
Formula: C29H26Cl2N8O3 / Number of atoms: 68 / Formula weight: 605.475 / Formal charge: 0
Others

4x6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Y4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X6O
History
Create componentDec 9, 2014
Initial releaseFeb 18, 2015
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl

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InChI

InChI 1.03InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1

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InChIKey

InChI 1.03QPRIEKZFCOMXST-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
OpenEye OEToolkits 1.9.2methyl N-[4-[4-chloranyl-2-[(1S)-1-[3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]-2-phenyl-ethyl]-1H-imidazol-5-yl]phenyl]carbamate

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PDB entries

Showing all 1 items

PDB-4x6o:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate

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