BioLiP

PDB

BioLiP

PDB CCD ID:

I7M

Number of entries in BioLiP:

Chemical formula:

C41 H47 N7 O5

InChI:

InChI=1S/C41H47N7O5/c1-24-18-27(21-43-23-29-12-17-38(50)46-29)41(52-3)48-40(24)53-35-14-13-33-32(8-5-9-34(33)35)30-6-4-7-31(25(30)2)39(51)47-36-15-10-26(20-44-36)19-42-22-28-11-16-37(49)45-28/h4-10,15,18,20,28-29,35,42-43H,11-14,16-17,19,21-23H2,1-3H3,(H,45,49)(H,46,50)(H,44,47,51)/t28-,29-,35-/m0/s1

InChIKey:

BTEIVMDCDNSPNU-RLSUVSHZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(nc1O[C@H]2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNC[C@@H]6CCC(=O)N6)OC)CNC[C@@H]7CCC(=O)N7
CACTVS 3.385	COc1nc(O[C@H]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[C@@H]7CCC(=O)N7
OpenEye OEToolkits 2.0.7	Cc1cc(c(nc1OC2CCc3c2cccc3c4cccc(c4C)C(=O)Nc5ccc(cn5)CNCC6CCC(=O)N6)OC)CNCC7CCC(=O)N7
CACTVS 3.385	COc1nc(O[CH]2CCc3c2cccc3c4cccc(C(=O)Nc5ccc(CNC[CH]6CCC(=O)N6)cn5)c4C)c(C)cc1CNC[CH]7CCC(=O)N7

Name:

3-[(1~{S})-1-[6-methoxy-3-methyl-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]oxy-2,3-dihydro-1~{H}-inden-4-yl]-2-methyl-~{N}-[5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyridin-2-yl]benzamide

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).