SEQ2FUN

BioLiP

PDB CCD ID: LPN
Number of entries in BioLiP: 3
Chemical formula: C35 H41 Cl3 N2 O4
InChI: InChI=1S/C35H41Cl3N2O4/c1-23-18-32(37)34(33(38)19-23)44-17-16-43-28-10-6-25(7-11-28)29-13-14-39-21-30(29)35(41)40(27-8-9-27)22-26-20-24(4-3-15-42-2)5-12-31(26)36/h5-7,10-12,18-20,27,29-30,39H,3-4,8-9,13-17,21-22H2,1-2H3/t29-,30+/m1/s1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N(C1CC1)Cc2cc(ccc2Cl)CCCOC)C5C(c4ccc(OCCOc3c(Cl)cc(cc3Cl)C)cc4)CCNC5
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cc2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CCCOC)C5CC5)Cl
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1)Cl)OCCOc2ccc(cc2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CCCOC)C5CC5)Cl
CACTVS 3.370COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1
CACTVS 3.370COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[CH]3CNCC[CH]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)c1
Name:(3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide
ChEMBL: CHEMBL1269671
ZINC: ZINC000072147637
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).