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BioLiP

PDB CCD ID: 368
Number of entries in BioLiP: 1
Chemical formula: C18 H21 B N4 O5
InChI: InChI=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
InChIKey: HGLWHYRZHMOCMC-CVEARBPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[C@@H](CO)O3
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
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NC[C@@H](c1ccc(cc1)B2OC[C@H](O2)CO)OC(=O)c3cccnc3
Name:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
DrugBank: DB07023
ZINC: ZINC000169748491
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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