BioLiP

PDB

BioLiP

PDB CCD ID:

NY6

Number of entries in BioLiP:

Chemical formula:

C27 H32 N6 O5

InChI:

InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)

InChIKey:

RSEDTPABRZYZKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O

Name:

3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChEMBL:

CHEMBL4851449

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).