SEQ2FUN

BioLiP

PDB CCD ID: HNT
Number of entries in BioLiP: 3
Chemical formula: C10 H12 N2 O3
InChI: InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
InChIKey: RNUCRXHRBPLYTA-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1Cc2ccc(cc2CN1)[N+]([O-])=O
CACTVS 3.341OC[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])CNC(C2)CO
ACDLabs 10.04[O-][N+](=O)c1ccc2c(c1)CNC(C2)CO
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])CN[C@H](C2)CO
Name:[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL;
3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBL: CHEMBL293700
DrugBank: DB07906
ZINC: ZINC000013797973
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).