BioLiP

PDB

BioLiP

PDB CCD ID:

MDW

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O7 S

InChI:

InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

InChIKey:

AYFCYVLVRYQGME-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O
ACDLabs 10.04	O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO

Name:

(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE;
6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE

DrugBank:

DB08170

ZINC:

ZINC000013588276

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).