BioLiP

PDB

BioLiP

PDB CCD ID:

ILZ

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O2

InChI:

InChI=1S/C21H28N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,17,23H,6,9-14H2,1-2H3,(H,22,28)/t17-/m1/s1

InChIKey:

OXTMXHOZNMDBIP-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@@H](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1CC(N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
CACTVS 3.385	CN1C[CH](N=C1CCNC(=O)C2=C(CNN2C)C(=O)N3CCC3)c4ccccc4
ACDLabs 12.01	O=C(NCCC1=NC(CN1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1

Name:

4-(azetidine-1-carbonyl)-2-methyl-N-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-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).