BioLiP

PDB

BioLiP

PDB CCD ID:

BM4

Number of entries in BioLiP:

Chemical formula:

C37 H58 N2 O2

InChI:

InChI=1S/C37H58N2O2/c1-3-36(32-18-16-20-34(40)28-32)22-10-14-26-38(30-36)24-12-8-6-5-7-9-13-25-39-27-15-11-23-37(4-2,31-39)33-19-17-21-35(41)29-33/h16-21,28-29,40-41H,3-15,22-27,30-31H2,1-2H3/t36-,37+

InChIKey:

ZZKZUUMHRSWLQQ-JXLNJXQWSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC[C]1(CCCCN(CCCCCCCCCN2CCCC[C](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
CACTVS 3.352	CC[C@]1(CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
OpenEye OEToolkits 1.6.1	CCC1(CCCCN(C1)CCCCCCCCCN2CCCCC(C2)(CC)c3cccc(c3)O)c4cccc(c4)O
OpenEye OEToolkits 1.6.1	CC[C@]1(CCCC[N@](C1)CCCCCCCCC[N@]2CCCC[C@](C2)(CC)c3cccc(c3)O)c4cccc(c4)O
ACDLabs 10.04	Oc1cccc(c1)C2(CC)CCCCN(C2)CCCCCCCCCN4CCCCC(c3cccc(O)c3)(CC)C4

Name:

3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol

ZINC:

ZINC000038995991

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).