BioLiP

PDB

BioLiP

PDB CCD ID:

GBU

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N O2

InChI:

InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1

InChIKey:

JXMYTVOBSFOHAF-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)[C@@H]2CN(CCc3c2cc(c(c3Cl)O)O)C
CACTVS 3.385	CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3cccc(C)c3
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C
CACTVS 3.385	CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3

Name:

(1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

ChEMBL:

CHEMBL1416789

ZINC:

ZINC000002511851

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).