BioLiP

PDB

BioLiP

PDB CCD ID:

A1C0I

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O

InChI:

InChI=1S/C18H20N4O/c1-11-9-10-22(11)18-20-15-4-2-3-14(15)16(21-18)12-5-7-13(8-6-12)17(19)23/h5-8,11H,2-4,9-10H2,1H3,(H2,19,23)/t11-/m0/s1

InChIKey:

SLTRTHWSXPODKH-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3
ACDLabs 14.52	NC(=O)c1ccc(cc1)c1nc(nc2CCCc21)N1CCC1C
OpenEye OEToolkits 3.1.0.0	C[C@H]1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3
CACTVS 3.385	C[CH]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O
CACTVS 3.385	C[C@H]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O

Name:

4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide

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).