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BioLiP

PDB CCD ID: LKD
Number of entries in BioLiP: 1
Chemical formula: C29 H28 Cl F2 N3 O2 S
InChI: InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-
InChIKey: YVIFQUJDZSAFKG-MEMLXQNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
ACDLabs 12.01C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
CACTVS 3.385CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
Name:3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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