SEQ2FUN

BioLiP

PDB CCD ID: H6S
Number of entries in BioLiP: 1
Chemical formula: C22 H23 Cl N2 O3 S
InChI: InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20+/m0/s1
InChIKey: CKHGFLIUOABPPV-VBKZILBWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
ACDLabs 12.01c1(ccccc1C(OCCC2CCCN2C)c3sc4c(c3)nccc4C(=O)O)Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@H]1CCO[C@H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O
CACTVS 3.385CN1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O
Name:2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
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).