SEQ2FUN

BioLiP

PDB CCD ID: 0Y8
Number of entries in BioLiP: 0
Chemical formula: C14 H13 Br N2 O3
InChI: InChI=1S/C14H13BrN2O3/c15-9-2-1-8-3-4-16-13(11(8)5-9)20-10-6-12(14(18)19)17-7-10/h1-5,10,12,17H,6-7H2,(H,18,19)/t10-,12+/m1/s1
InChIKey: AXTJAJXOHLUNEA-PWSUYJOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[CH]1C[CH](CN1)Oc2nccc3ccc(Br)cc23
CACTVS 3.370OC(=O)[C@@H]1C[C@H](CN1)Oc2nccc3ccc(Br)cc23
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2OC3CC(NC3)C(=O)O)Br
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2O[C@@H]3C[C@H](NC3)C(=O)O)Br
ACDLabs 12.01O=C(O)C3NCC(Oc1nccc2c1cc(Br)cc2)C3
Name:(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
ZINC: ZINC000098207892
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).