BioLiP

PDB

BioLiP

PDB CCD ID:

K2V

Number of entries in BioLiP:

Chemical formula:

C12 H13 N3

InChI:

InChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3/t9-/m1/s1

InChIKey:

AEJFWHRDKIKKDQ-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@H](c1ccc(cc1)c2cncnc2)N
CACTVS 3.385	C[CH](N)c1ccc(cc1)c2cncnc2
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)c2cncnc2)N
CACTVS 3.385	C[C@@H](N)c1ccc(cc1)c2cncnc2
ACDLabs 12.01	n2cc(c1ccc(cc1)C(N)C)cnc2

Name:

(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine

ZINC:

ZINC000052886561

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).