SEQ2FUN

BioLiP

PDB CCD ID: A1BGP
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O S
InChI: InChI=1S/C18H22N4OS/c23-18(16-12-24-17(21-16)14-4-2-7-20-10-14)22-8-5-15(11-22)13-3-1-6-19-9-13/h1,3,6,9,12,14-15,20H,2,4-5,7-8,10-11H2
InChIKey: HJDDUPBBJQPCON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)C2CCN(C2)C(=O)c3csc(n3)C4CCCNC4
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)[C@H]2CCN(C2)C(=O)c3csc(n3)[C@H]4CCCNC4
CACTVS 3.385O=C(N1CC[CH](C1)c2cccnc2)c3csc(n3)[CH]4CCCNC4
CACTVS 3.385O=C(N1CC[C@@H](C1)c2cccnc2)c3csc(n3)[C@H]4CCCNC4
ACDLabs 14.52O=C(c1csc(n1)C1CNCCC1)N1CCC(C1)c1cccnc1
Name:{2-[(3R)-piperidin-3-yl]-1,3-thiazol-4-yl}[(3S)-3-(pyridin-3-yl)pyrrolidin-1-yl]methanone
ChEMBL: CHEMBL5607691
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).