BioLiP

PDB

BioLiP

PDB CCD ID:

A1AU3

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl2 N2 O2

InChI:

InChI=1S/C15H16Cl2N2O2/c1-8-13-9-3-4-10(16)14(17)15(9)18-11(13)5-6-19(8)12(20)7-21-2/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1

InChIKey:

DWCKYKBOPOOIPJ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)COC)Cl)Cl
CACTVS 3.385	COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
OpenEye OEToolkits 2.0.7	CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)COC)Cl)Cl
ACDLabs 12.01	COCC(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C
CACTVS 3.385	COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[CH]1C

Name:

1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one

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).