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- ChemComp-5JM: 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5JM
NameName: 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid

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Chemical information

Composition
Formula: C26H21ClN6O4 / Number of atoms: 58 / Formula weight: 516.936 / Formal charge: 0
Others

5e2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5JM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E2O
History
Create componentOct 2, 2015
Initial releaseDec 9, 2015
External linksUniChem / ChemSpider / 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 12.01N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O
CACTVS 3.385OC(=O)c1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)C=Cc3cc(ccc3n4cnnn4)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)/C=C/c3cc(ccc3n4cnnn4)Cl

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InChI

InChI 1.03InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1

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InChIKey

InChI 1.03FMPAHDTULKAUPN-SYZXBLONSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
OpenEye OEToolkits 1.9.24-[[(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-propanoyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-5e2o:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid

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