BioLiP

PDB

BioLiP

PDB CCD ID:

ZM7

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 S

InChI:

InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m1/s1

InChIKey:

PWWVAXIEGOYWEE-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](CN1c2ccccc2Sc3ccccc13)N(C)C
OpenEye OEToolkits 2.0.7	CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
OpenEye OEToolkits 2.0.7	C[C@H](CN1c2ccccc2Sc3c1cccc3)N(C)C
CACTVS 3.385	C[CH](CN1c2ccccc2Sc3ccccc13)N(C)C
ACDLabs 12.01	CN(C)C(C)CN1c2ccccc2Sc2ccccc12

Name:

(2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine

ChEMBL:

CHEMBL1788267

ZINC:

ZINC000000056647

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).