SEQ2FUN

BioLiP

PDB CCD ID: A1MDA
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N4 O2 S
InChI: InChI=1S/C20H22N4O2S/c25-19(22-16-7-3-8-17-18(16)27-20(26)23-17)14-5-4-11-24(13-14)12-9-15-6-1-2-10-21-15/h1-3,6-8,10,14H,4-5,9,11-13H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKey: SMTOBJROPLIKDA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCN2CCCC(C2)C(=O)Nc3cccc4c3SC(=O)N4
CACTVS 3.385O=C1Nc2cccc(NC(=O)[C@H]3CCCN(CCc4ccccn4)C3)c2S1
CACTVS 3.385O=C1Nc2cccc(NC(=O)[CH]3CCCN(CCc4ccccn4)C3)c2S1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CCN2CCC[C@@H](C2)C(=O)Nc3cccc4c3SC(=O)N4
Name:(3~{S})-~{N}-(2-oxidanylidene-3~{H}-1,3-benzothiazol-7-yl)-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
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).