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368

Summary
Name:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
Formula:C18 H21 B N4 O5
Formal charge:0
Formula weight:384.194 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
OpenEye OEToolkits1.5.0[(1R)-2-carbamimidamido-1-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(c1ccc(cc1)B2OCC(O2)CO)CNC(=[N@H])N)c3cccnc3
SMILES_CANONICALCACTVS3.341NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[C@@H](CO)O3
SMILESCACTVS3.341NC(=N)NC[CH](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[CH](CO)O3
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/N)\NC[C@@H](c1ccc(cc1)B2OC[C@H](O2)CO)OC(=O)c3cccnc3
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)NCC(c1ccc(cc1)B2OCC(O2)CO)OC(=O)c3cccnc3
InChIInChI1.03InChI=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
InChIKeyInChI1.03HGLWHYRZHMOCMC-CVEARBPZSA-N

217705

PDB entries from 2024-03-27

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