BioLiP

PDB

BioLiP

PDB CCD ID:

1B9

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br Cl N2 O2 S

InChI:

InChI=1S/C18H18BrClN2O2S/c1-18(2)7-10-5-12(20)3-4-13(10)16(22-18)21-15(17(23)24)6-11-8-25-9-14(11)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1

InChIKey:

LZMNPXMCRBRYAN-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1c(csc1)CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O
OpenEye OEToolkits 1.7.6	CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3Br)C(=O)O)Cl)C
OpenEye OEToolkits 1.7.6	CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(=O)O)Cl)C
CACTVS 3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3Br)C(O)=O
CACTVS 3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(O)=O

Name:

3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine

ZINC:

ZINC000095921046

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).