BioLiP

PDB

BioLiP

PDB CCD ID:

L31

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O2

InChI:

InChI=1S/C20H20N2O2/c1-12-6-7-18-17(10-12)16-8-9-22(13(2)23)20(19(16)21-18)14-4-3-5-15(24)11-14/h3-7,10-11,20-21,24H,8-9H2,1-2H3/t20-/m1/s1

InChIKey:

ZNGGYWGHJZJJDR-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc2c(c1)c3c([nH]2)C(N(CC3)C(=O)C)c4cccc(c4)O
OpenEye OEToolkits 1.7.0	Cc1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)C(=O)C)c4cccc(c4)O
ACDLabs 11.02	O=C(N4CCc2c1cc(ccc1nc2C4c3cccc(O)c3)C)C
CACTVS 3.352	CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[C@H]1c4cccc(O)c4
CACTVS 3.352	CC(=O)N1CCc2c([nH]c3ccc(C)cc23)[CH]1c4cccc(O)c4

Name:

3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

ZINC:

ZINC000045337234

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).