BioLiP

PDB

BioLiP

PDB CCD ID:

G3C

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N O3

InChI:

InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1

InChIKey:

TVURRHSHRRELCG-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CNCCc3c2cc(c(c3Cl)O)O)O
CACTVS 3.385	Oc1ccc(cc1)[C@H]2CNCCc3c(Cl)c(O)c(O)cc23
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H]2CNCCc3c2cc(c(c3Cl)O)O)O
CACTVS 3.385	Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23

Name:

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

ChEMBL:

CHEMBL1160786

ZINC:

ZINC000022116612

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).