BioLiP

PDB

BioLiP

PDB CCD ID:

A1INM

Number of entries in BioLiP:

Chemical formula:

C29 H40 N4 O6

InChI:

InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1

InChIKey:

BBGGAOVMTSBXIS-OZXSUGGESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5)OC
OpenEye OEToolkits 2.0.7	COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC
CACTVS 3.385	COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3
CACTVS 3.385	COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3

Name:

3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-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).