BioLiP

PDB

BioLiP

PDB CCD ID:

GDI

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O

InChI:

InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1

InChIKey:

KWNFNOGHHWZOOZ-LZZAFKOHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3
OpenEye OEToolkits 1.9.2	[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3
ACDLabs 12.01	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3
OpenEye OEToolkits 1.9.2	c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N
CACTVS 3.385	N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3

Name:

(2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-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).