BioLiP

PDB

BioLiP

PDB CCD ID:

VMR

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N2 O

InChI:

InChI=1S/C16H15ClN2O/c17-13-4-6-14(7-5-13)20-15-3-1-2-11(8-15)12-9-16(18)19-10-12/h1-8,12H,9-10H2,(H2,18,19)/t12-/m0/s1

InChIKey:

YHXWMEXRFSXVKK-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Oc2cccc(c2)[C@@H]3CNC(=N)C3)cc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Oc2ccc(cc2)Cl)C3CC(=N)NC3
CACTVS 3.385	Clc1ccc(Oc2cccc(c2)[CH]3CNC(=N)C3)cc1
OpenEye OEToolkits 2.0.7	[H]/N=C\1/C[C@@H](CN1)c2cccc(c2)Oc3ccc(cc3)Cl

Name:

(4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine

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).