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- ChemComp-J1J: N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1J
NameName: N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide

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Chemical information

Composition
Formula: C25H30N6O4 / Number of atoms: 65 / Formula weight: 478.544 / Formal charge: 0
Others

4d76

Type: non-polymer / PDB classification: HETAIN / Three letter code: J1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D76
History
Create componentNov 20, 2014
Initial releaseJan 20, 2016
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 12.01O=C(NCCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
CACTVS 3.385NC(N)=NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O

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SMILES CANONICAL

CACTVS 3.385NC(N)=NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O

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InChI

InChI 1.03InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1

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InChIKey

InChI 1.03YNWDUXLTOPXBFU-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
OpenEye OEToolkits 1.7.6N-[(2S)-1-[5-[bis(azanyl)methylideneamino]pentylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4d76:
Human FXIa in complex with small molecule inhibitors.

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