BioLiP

PDB

BioLiP

PDB CCD ID:

KJE

Number of entries in BioLiP:

Chemical formula:

C21 H25 N2 O2

InChI:

InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1

InChIKey:

ULODILYUCKTWMV-CGTJXYLNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4[C@H]3CC[N@@+](=C1)C2
OpenEye OEToolkits 2.0.7	CCC1=CC2CC(C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC1=C[C@H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(=O)OC
CACTVS 3.385	CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2

Name:

18-carboxymethoxy-cleaviminium

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).