SEQ2FUN

BioLiP

PDB CCD ID: DO1
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl N3 O3
InChI: InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
InChIKey: AWPYWZMMJZGPOX-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCCCC3)c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl
CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[C@H](OCCN3CCCCC3)c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCCC4)Cl
ACDLabs 12.01c1cc(c(cc1)Cl)C(c3cc2c(c(C(=O)O)ccn2)n3)OCCN4CCCCC4
Name:2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
ChEMBL: CHEMBL4062359
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).