BioLiP

PDB

BioLiP

PDB CCD ID:

K9Z

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O2

InChI:

InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1

InChIKey:

SNHLARAYZCCABX-UFYCRDLUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)O)c3ccc(cc3)C#N
CACTVS 3.385	NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)O)c3ccc(cc3)C#N

Name:

(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide

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).