BioLiP

PDB

BioLiP

PDB CCD ID:

YGR

Number of entries in BioLiP:

Chemical formula:

C31 H37 Br N4 O7

InChI:

InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-24(38-3)34-25(16-19)39-4)27(21-17-26(40-5)35-30(43-8)28(21)41-6)22-14-18-13-20(32)9-10-23(18)33-29(22)42-7/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31-/m1/s1

InChIKey:

HHDDKDPLFXIPBX-DLFZDVPBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC
OpenEye OEToolkits 2.0.7	CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O
OpenEye OEToolkits 2.0.7	CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O
CACTVS 3.385	COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
CACTVS 3.385	COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC

Name:

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol

ChEMBL:

CHEMBL4553146

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).