BioLiP

PDB

BioLiP

PDB CCD ID:

1B7

Number of entries in BioLiP:

Chemical formula:

C21 H25 Cl N2 O2 S

InChI:

InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1

InChIKey:

SFUUSYIYAKSHRW-SFHVURJKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
OpenEye OEToolkits 1.7.6	CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370	CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.6	CCCc1cscc1C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370	CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O

Name:

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

ZINC:

ZINC000095921212

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).