SEQ2FUN

BioLiP

PDB CCD ID: HOR
Number of entries in BioLiP: 4
Chemical formula: C21 H22 Cl N3 O
InChI: InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1
InChIKey: RLKRLNQEXBPQGQ-OZOXKJRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2Oc3ccc(cc3Cl)C#N)N4CCCC(C4)N
CACTVS 3.385N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N
CACTVS 3.385N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4Cl)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3Cl)C#N)N4CCC[C@H](C4)N
Name:4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile;
SAR7334
ChEMBL: CHEMBL4129809
ZINC: ZINC000072317946
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).