BioLiP

PDB

BioLiP

PDB CCD ID:

WK0

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br N O2

InChI:

InChI=1S/C18H18BrNO2/c1-20-10-9-14(18(21)22)17(12-5-3-2-4-6-12)15-11-13(19)7-8-16(15)20/h2-8,11,14,17H,9-10H2,1H3,(H,21,22)/t14-,17+/m0/s1

InChIKey:

WJZZTZPIRQIIJA-WMLDXEAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(C(c2c1ccc(c2)Br)c3ccccc3)C(=O)O
ACDLabs 12.01	O=C(O)C1CCN(C)c2ccc(Br)cc2C1c1ccccc1
OpenEye OEToolkits 2.0.7	CN1CC[C@@H]([C@H](c2c1ccc(c2)Br)c3ccccc3)C(=O)O
CACTVS 3.385	CN1CC[CH]([CH](c2ccccc2)c3cc(Br)ccc13)C(O)=O
CACTVS 3.385	CN1CC[C@@H]([C@@H](c2ccccc2)c3cc(Br)ccc13)C(O)=O

Name:

(4S,5S)-7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid

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).