BioLiP

PDB

BioLiP

PDB CCD ID:

W2Z

Number of entries in BioLiP:

Chemical formula:

C21 H27 N3 O3 S

InChI:

InChI=1S/C21H27N3O3S/c1-2-28(26,27)23-11-9-21(10-12-23)8-7-17(20(21)25)19-16-6-4-3-5-15(16)18-13-22-14-24(18)19/h3-6,13-14,17,19-20,25H,2,7-12H2,1H3/t17-,19+,20+/m0/s1

InChIKey:

WFTNBEBSRJTXNN-DFQSSKMNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@H]3c4ccccc4-c5n3cnc5)CC1
CACTVS 3.385	CC[S](=O)(=O)N1CCC2(CC[C@H]([C@H]2O)[C@@H]3n4cncc4c5ccccc35)CC1
ACDLabs 12.01	CCS(=O)(=O)N1CCC2(CCC(C2O)C2c3ccccc3c3cncn32)CC1
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)N1CCC2(CCC(C2O)C3c4ccccc4-c5n3cnc5)CC1
CACTVS 3.385	CC[S](=O)(=O)N1CCC2(CC[CH]([CH]2O)[CH]3n4cncc4c5ccccc35)CC1

Name:

(1R,2S)-8-(ethanesulfonyl)-2-[(4R,5S,9aM)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-1-ol

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).