BioLiP

PDB

BioLiP

PDB CCD ID:

IYM

Number of entries in BioLiP:

Chemical formula:

C28 H35 N3 O5

InChI:

InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1

InChIKey:

LDKWYCXARVLWDX-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5
CACTVS 3.385	CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
CACTVS 3.385	CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7	CCOc1cc2c(cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5

Name:

[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone

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).