BioLiP

PDB

BioLiP

PDB CCD ID:

JUM

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl2 N4 O2

InChI:

InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)

InChIKey:

UUDFSTGSYHGEEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4
CACTVS 3.385	OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(c4c[nH]nc4)c3c2C1
ACDLabs 12.01	C1c2c(CCN1C(CO)=O)nc3c2c(cc(c3Cl)Cl)c4cnnc4

Name:

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one

ChEMBL:

CHEMBL5081956

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).