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- ChemComp-368: (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 368
NameName: (1R)-2-{[amino(imino)methyl]amino}-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate

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Chemical information

Composition
Formula: C18H21BN4O5 / Number of atoms: 49 / Formula weight: 384.194 / Formal charge: 0
Others

1zlr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 368 / Model coordinates PDB-ID: 1ZLR
History
Create componentMay 20, 2005
Modify descriptorJun 4, 2011
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 10.04O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
CACTVS 3.341NC(=N)NC[CH](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[CH](CO)O3
OpenEye OEToolkits 1.5.0[H]N=C(N)NCC(c1ccc(cc1)B2OCC(O2)CO)OC(=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.341NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[C@@H](CO)O3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NC[C@@H](c1ccc(cc1)B2OC[C@H](O2)CO)OC(=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1

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InChIKey

InChI 1.03HGLWHYRZHMOCMC-CVEARBPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
OpenEye OEToolkits 1.5.0[(1R)-2-carbamimidamido-1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate

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PDB entries

Showing all 1 items

PDB-1zlr:
Factor XI catalytic domain complexed with 2-guanidino-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl nicotinate

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