BioLiP

PDB

BioLiP

PDB CCD ID:

GVJ

Number of entries in BioLiP:

Chemical formula:

C18 H15 N5

InChI:

InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1

InChIKey:

CWHMAWBXRCDOEB-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	n1c(c2ncnc2nc1)c3ccc(cc3)C(c4ccccc4)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(c2ccc(cc2)c3c4c([nH]cn4)ncn3)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@H](c2ccc(cc2)c3c4c([nH]cn4)ncn3)N
CACTVS 3.341	N[C@@H](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34
CACTVS 3.341	N[CH](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34

Name:

(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

DrugBank:

DB07855

ZINC:

ZINC000014961021

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).