BioLiP

PDB

BioLiP

PDB CCD ID:

SK9

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-/m1/s1

InChIKey:

JXMYTVOBSFOHAF-OAHLLOKOSA-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
ACDLabs 12.01	c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)Cl)C)O
CACTVS 3.385	CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3

Name:

(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

ChEMBL:

CHEMBL1618198

ZINC:

ZINC000003996039

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).