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BioLiP

PDB CCD ID: FRL
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl N4 O3
InChI: InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
InChIKey: SMFRBBHLVBWHGB-DJJJIMSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
CACTVS 3.341C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
CACTVS 3.341C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
ACDLabs 10.04O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
Name:1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE;
FR266364
DrugBank: DB07786
ZINC: ZINC000033821304
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).
  • 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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