BioLiP

PDB

BioLiP

PDB CCD ID:

7LB

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O

InChI:

InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1

InChIKey:

MVYJEPAEKWWVOZ-OWNNVSBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](C/C=C/c1cc(cnc1)Oc2ccccc2)NC
OpenEye OEToolkits 2.0.6	CC(CC=Cc1cc(cnc1)Oc2ccccc2)NC
CACTVS 3.385	CN[CH](C)CC=Cc1cncc(Oc2ccccc2)c1
CACTVS 3.385	CN[C@@H](C)C/C=C/c1cncc(Oc2ccccc2)c1
ACDLabs 12.01	CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C

Name:

(E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine;
(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine

ZINC:

ZINC000114240338

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).