SEQ2FUN

BioLiP

PDB CCD ID: FR7
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Cl2 N3 O2
InChI: InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
InChIKey: HCJYSIGJDKNVRU-TVQRCGJNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O
CACTVS 3.341C[CH](O)[CH](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
ACDLabs 10.04Clc1cccc(c1Cl)CCC(n2cc(nc2)C(=O)N)C(O)C
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O
CACTVS 3.341C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
Name:1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE;
FR239087
ChEMBL: CHEMBL328139
DrugBank: DB03370
ZINC: ZINC000000025432
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).