SEQ2FUN

BioLiP

PDB CCD ID: 7RV
Number of entries in BioLiP: 7
Chemical formula: C28 H32 N4 O2 S
InChI: InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4cccnc4Sc5ccccc5
CACTVS 3.385O=C(NCC1(CCOCC1)N2CCN(CC2)c3ccccc3)c4cccnc4Sc5ccccc5
ACDLabs 12.01C1COCCC1(CNC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5ccccc5
Name:N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide;
antagonist JNJ47965567
ChEMBL: CHEMBL2338352
ZINC: ZINC000095590396
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).