BioLiP

PDB

BioLiP

PDB CCD ID:

SK0

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N O2

InChI:

InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1

InChIKey:

GHWJEDJMOVUXEC-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O
CACTVS 3.385	Oc1cc2[CH](CNCCc2c(Cl)c1O)c3ccccc3
ACDLabs 12.01	c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2CNCCc3c2cc(c(c3Cl)O)O
CACTVS 3.385	Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3

Name:

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

ChEMBL:

CHEMBL1160787

ZINC:

ZINC000003783980

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).