BioLiP

PDB

BioLiP

PDB CCD ID:

A1ES2

Number of entries in BioLiP:

Chemical formula:

C23 H31 N3 O4

InChI:

InChI=1S/C23H31N3O4/c27-17(16-30-20-6-3-5-19-18(20)7-11-25-19)15-24-10-4-12-26-21(28)13-23(14-22(26)29)8-1-2-9-23/h3,5-7,11,17,24-25,27H,1-2,4,8-10,12-16H2/t17-/m0/s1

InChIKey:

KVCDXJUCIQSGFP-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc[nH]2)c(c1)OC[C@H](CNCCCN3C(=O)CC4(CCCC4)CC3=O)O
CACTVS 3.385	O[CH](CNCCCN1C(=O)CC2(CCCC2)CC1=O)COc3cccc4[nH]ccc34
CACTVS 3.385	O[C@@H](CNCCCN1C(=O)CC2(CCCC2)CC1=O)COc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.7	c1cc2c(cc[nH]2)c(c1)OCC(CNCCCN3C(=O)CC4(CCCC4)CC3=O)O

Name:

8-[3-[[(2~{S})-3-(1~{H}-indol-4-yloxy)-2-oxidanyl-propyl]amino]propyl]-8-azaspiro[4.5]decane-7,9-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).