BioLiP

PDB

BioLiP

PDB CCD ID:

4WB

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl N3 O2 S

InChI:

InChI=1S/C25H26ClN3O2S/c1-28-13-11-25(12-14-28)20-7-2-3-8-21(20)29(23(25)17-5-4-6-18(26)15-17)16-19-9-10-22(32-19)24(30)27-31/h2-10,15,23,31H,11-14,16H2,1H3,(H,27,30)/t23-/m1/s1

InChIKey:

JRHJYZJKMQDKEM-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC2(CC1)c3ccccc3N([C@@H]2c4cccc(c4)Cl)Cc5ccc(s5)C(=O)NO
CACTVS 3.385	CN1CCC2(CC1)[C@H](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5
CACTVS 3.385	CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5
OpenEye OEToolkits 2.0.7	CN1CCC2(CC1)c3ccccc3N(C2c4cccc(c4)Cl)Cc5ccc(s5)C(=O)NO

Name:

5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide

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).