BioLiP

PDB

BioLiP

PDB CCD ID:

55K

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O5 S

InChI:

InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)

InChIKey:

QRVNUWSLHXSXMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O
OpenEye OEToolkits 1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
ACDLabs 12.01	C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O

Name:

1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid

ChEMBL:

CHEMBL3780462

ZINC:

ZINC000263620949

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).