BioLiP

PDB

BioLiP

PDB CCD ID:

GIU

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2 S

InChI:

InChI=1S/C13H15N3O2S/c17-19(18,16-11-4-6-15-9-11)13-3-1-2-10-8-14-7-5-12(10)13/h1-3,5,7-8,11,15-16H,4,6,9H2/t11-/m0/s1

InChIKey:

DPOHKNPOBZVTBK-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)N[C@H]3CCNC3
CACTVS 3.385	O=[S](=O)(N[CH]1CCNC1)c2cccc3cnccc23
OpenEye OEToolkits 2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)NC3CCNC3
CACTVS 3.385	O=[S](=O)(N[C@H]1CCNC1)c2cccc3cnccc23

Name:

~{N}-[(3~{S})-pyrrolidin-3-yl]isoquinoline-5-sulfonamide

ZINC:

ZINC000006745127

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).