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- ChemComp-3SG: methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3SG
NameName: methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate

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Chemical information

Composition
Formula: C28H22F2N4O4 / Number of atoms: 60 / Formula weight: 516.495 / Formal charge: 0
Others

4wot

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3SG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WOT
History
Create componentOct 17, 2014
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Fc4c(NC(=O)c3ccc(c(c2cccc(C(=O)Nc1cc(C(=O)OC)ccc1F)c2)c3)CN)ccnc4
CACTVS 3.385COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
OpenEye OEToolkits 1.9.2COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(F)c(NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)c1
OpenEye OEToolkits 1.9.2COC(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)c3cc(ccc3CN)C(=O)Nc4ccncc4F)F

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InChI

InChI 1.03InChI=1S/C28H22F2N4O4/c1-38-28(37)19-7-8-22(29)25(13-19)34-26(35)17-4-2-3-16(11-17)21-12-18(5-6-20(21)14-31)27(36)33-24-9-10-32-15-23(24)30/h2-13,15H,14,31H2,1H3,(H,34,35)(H,32,33,36)

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InChIKey

InChI 1.03OZKJLTGMZXEHHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-[({2'-(aminomethyl)-5'-[(3-fluoropyridin-4-yl)carbamoyl]biphenyl-3-yl}carbonyl)amino]-4-fluorobenzoate
OpenEye OEToolkits 1.9.2methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoranylpyridin-4-yl)carbamoyl]phenyl]phenyl]carbonylamino]-4-fluoranyl-benzoate

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PDB entries

Showing all 1 items

PDB-4wot:
ROCK2 IN COMPLEX WITH 1426382-07-1

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