BioLiP

PDB

BioLiP

PDB CCD ID:

KNE

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N O

InChI:

InChI=1S/C15H14ClNO/c16-13-6-7-14-11(8-13)9-15(10-17,18-14)12-4-2-1-3-5-12/h1-8H,9-10,17H2/t15-/m1/s1

InChIKey:

USNHZUDDFFMUDB-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2(Cc3cc(ccc3O2)Cl)CN
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@]2(Cc3cc(ccc3O2)Cl)CN
CACTVS 3.385	NC[C@]1(Cc2cc(Cl)ccc2O1)c3ccccc3
CACTVS 3.385	NC[C]1(Cc2cc(Cl)ccc2O1)c3ccccc3

Name:

[(2~{S})-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-2-yl]methanamine

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).