BioLiP

PDB

BioLiP

PDB CCD ID:

UWR

Number of entries in BioLiP:

Chemical formula:

C8 H7 Cl N2

InChI:

InChI=1S/C8H7ClN2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8H,11H2/t8-/m0/s1

InChIKey:

MHUPYXJSGAMNFY-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)[C@H](C#N)N
ACDLabs 12.01	NC(C#N)c1cc(Cl)ccc1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C(C#N)N
CACTVS 3.385	N[CH](C#N)c1cccc(Cl)c1
CACTVS 3.385	N[C@@H](C#N)c1cccc(Cl)c1

Name:

(2R)-amino(3-chlorophenyl)acetonitrile

ZINC:

ZINC000020173836

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).