BioLiP

PDB

BioLiP

PDB CCD ID:

7HU

Number of entries in BioLiP:

Chemical formula:

C25 H35 N4 O2

InChI:

InChI=1S/C25H34N4O2/c1-18-14-28(21(13-26-18)16-31-4)15-23(30)29-17-25(2,3)24-22(29)11-20(12-27-24)10-19-8-6-5-7-9-19/h5-9,11-12,18,21,26H,10,13-17H2,1-4H3/p+1/t18-,21-/m1/s1

InChIKey:

HHAFFIKQZNSDIS-WIYYLYMNSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C
OpenEye OEToolkits 2.0.6	C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4)(C)C
CACTVS 3.385	COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23
CACTVS 3.385	COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23

Name:

1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone

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).