BioLiP

PDB

BioLiP

PDB CCD ID:

GVO

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N3

InChI:

InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1

InChIKey:

HWVGILTYGZFGLR-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
ACDLabs 10.04	Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c[nH]nc2)[C@H](CN)c3ccc(cc3)Cl
CACTVS 3.341	NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3

Name:

(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

ChEMBL:

CHEMBL223339

DrugBank:

DB07858

ZINC:

ZINC000014960999

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).