SEQ2FUN

BioLiP

PDB CCD ID: A1ECF
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl N2 O3
InChI: InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKey: GYHCTFXIZSNGJT-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[CH](O)c4cc(Cl)ccc34
CACTVS 3.385Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34
OpenEye OEToolkits 2.0.7Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCCC(c4c3ccc(c4)Cl)O
OpenEye OEToolkits 2.0.7Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCC[C@@H](c4c3ccc(c4)Cl)O
Name:Tolvaptan;
N-[4-[[(5S)-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide
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).