BioLiP

PDB

BioLiP

PDB CCD ID:

S38

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O

InChI:

InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1

InChIKey:

RPFFDFASGIBGIP-CVEARBPZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N
CACTVS 3.370	O=C(N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N
ACDLabs 12.01	O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N

Name:

4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide

ChEMBL:

CHEMBL1615212

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).