BioLiP

PDB

BioLiP

PDB CCD ID:

7K7

Number of entries in BioLiP:

Chemical formula:

C15 H20 N3 O2 S

InChI:

InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1

InChIKey:

DSOQHHGSXZTTAQ-GFCCVEGCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3
OpenEye OEToolkits 2.0.6	C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.385	C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23
CACTVS 3.385	C[C@@H]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23

Name:

5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

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).