BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEX

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O2

InChI:

InChI=1S/C16H14N4O2/c21-16(12-7-17-10-18-8-12)20-6-5-11(9-20)15-19-13-3-1-2-4-14(13)22-15/h1-4,7-8,10-11H,5-6,9H2/t11-/m1/s1

InChIKey:

JUWYCARWXYZNFM-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(o2)C3CCN(C3)C(=O)c4cncnc4
CACTVS 3.385	O=C(N1CC[C@@H](C1)c2oc3ccccc3n2)c4cncnc4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(o2)[C@H]3CCN(C3)C(=O)c4cncnc4
CACTVS 3.385	O=C(N1CC[CH](C1)c2oc3ccccc3n2)c4cncnc4

Name:

[(3~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone

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).