SEQ2FUN

BioLiP

PDB CCD ID: VUG
Number of entries in BioLiP: 5
Chemical formula: C22 H29 N3
InChI: InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
InChIKey: QANXJBIOBLNORO-TYKWCNGQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)[C@H]2CC[C@H](CC2)N3CCN(CC3)c4cccnc4
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CCC(CC2)N3CCN(CC3)c4cccnc4
CACTVS 3.385Cc1cccc(c1)[CH]2CC[CH](CC2)N3CCN(CC3)c4cccnc4
ACDLabs 12.01c4cc(N1CCN(CC1)C3CCC(c2cccc(C)c2)CC3)cnc4
Name:1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
ChEMBL: CHEMBL4435596
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).