BioLiP

PDB

BioLiP

PDB CCD ID:

U6B

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O2

InChI:

InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1

InChIKey:

DARWOCJYMDFZES-UDIPQKBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)C3(CCOCC3)N
ACDLabs 12.01	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
CACTVS 3.385	NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
OpenEye OEToolkits 1.9.2	c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N
CACTVS 3.385	NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N

Name:

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