BioLiP

PDB

BioLiP

PDB CCD ID:

A1IFI

Number of entries in BioLiP:

Chemical formula:

C28 H26 N3 O2

InChI:

InChI=1S/C28H25N3O2/c29-27(28(32)33)15-26-18-30(16-20-9-11-22-5-1-3-7-24(22)13-20)19-31(26)17-21-10-12-23-6-2-4-8-25(23)14-21/h1-14,18-19,27H,15-17,29H2/p+1/t27-/m0/s1

InChIKey:

INPXOHDCACMWLB-MHZLTWQESA-O

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](Cc1c[n+](Cc2ccc3ccccc3c2)cn1Cc4ccc5ccccc5c4)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)Cn3c[n+](cc3CC(C(=O)O)N)Cc4ccc5ccccc5c4
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)Cn3c[n+](cc3C[C@@H](C(=O)O)N)Cc4ccc5ccccc5c4
CACTVS 3.385	N[CH](Cc1c[n+](Cc2ccc3ccccc3c2)cn1Cc4ccc5ccccc5c4)C(O)=O

Name:

(2~{S})-2-azanyl-3-[1,3-bis(naphthalen-2-ylmethyl)imidazol-4-yl]propanal

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).