SEQ2FUN

BioLiP

PDB CCD ID: CHI
Number of entries in BioLiP: 3
Chemical formula: C23 H23 Cl F N3 O3
InChI: InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
CACTVS 3.341O[C@H]1CCN(CC1)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
CACTVS 3.341O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
ACDLabs 10.04O=C(N1CCC(O)CC1)C(NC(=O)c3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4
Name:5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
ChEMBL: CHEMBL99889
DrugBank: DB03383
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).