BioLiP

PDB

BioLiP

PDB CCD ID:

RYU

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O5 S

InChI:

InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1

InChIKey:

AYOAIABDFUJDKQ-SQJPUDIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O
OpenEye OEToolkits 1.5.0	C[C@@]1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O
CACTVS 3.341	C[C]1(O)C(Nc2ccccc12)=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5
CACTVS 3.341	C[C@@]1(O)\C(Nc2ccccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5
ACDLabs 10.04	O=S(=O)(c4cc3\C(=C2\Nc1ccccc1C2(O)C)C(=O)Nc3cc4)N5CCC(O)CC5

Name:

(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE

DrugBank:

DB03583

ZINC:

ZINC000100033334

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).