BioLiP

PDB

BioLiP

PDB CCD ID:

NYO

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O5

InChI:

InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1

InChIKey:

PPPMGHIAXOKKFC-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)[C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O

Name:

(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

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).