BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRX

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O

InChI:

InChI=1S/C15H18N4O/c16-14(20)8-11-4-3-7-19(9-11)15-12-5-1-2-6-13(12)17-10-18-15/h1-2,5-6,10-11H,3-4,7-9H2,(H2,16,20)/t11-/m0/s1

InChIKey:

JUSCUUOSRYPCRL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(ncn2)N3CCC[C@H](C3)CC(=O)N
CACTVS 3.385	NC(=O)C[CH]1CCCN(C1)c2ncnc3ccccc23
CACTVS 3.385	NC(=O)C[C@@H]1CCCN(C1)c2ncnc3ccccc23
ACDLabs 14.52	NC(=O)CC1CCCN(C1)c1ncnc2ccccc12
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c(ncn2)N3CCCC(C3)CC(=O)N

Name:

2-[(3S)-1-(quinazolin-4-yl)piperidin-3-yl]acetamide

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).