BioLiP

PDB

BioLiP

PDB CCD ID:

H52

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O2 S

InChI:

InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

InChIKey:

AWDORCFLUJZUQS-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
OpenEye OEToolkits 1.5.0	Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C
CACTVS 3.341	C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
CACTVS 3.341	C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
ACDLabs 10.04	O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C

Name:

(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

ChEMBL:

CHEMBL406821

DrugBank:

DB07876

ZINC:

ZINC000000022706

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).