BioLiP

PDB

BioLiP

PDB CCD ID:

LS5

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O3 S

InChI:

InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-

InChIKey:

DMCRNUMVSATRTP-LCYFTJDESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=CNc3ccc(cc3)S(=O)(=O)NC(=N)N)C(=O)N2
CACTVS 3.341	NC(=N)N[S](=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc23)cc1
CACTVS 3.341	NC(=N)N[S](=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)/C(=C/Nc3ccc(cc3)S(=O)(=O)NC(=N)N)/C(=O)N2
ACDLabs 10.04	O=S(=O)(NC(=[N@H])N)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O

Name:

3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE

ChEMBL:

CHEMBL1234089

DrugBank:

DB08126

ZINC:

ZINC000006536092

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).