BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJA

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl2 N4 O3

InChI:

InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1

InChIKey:

AIKATVNPTUCXJK-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C
OpenEye OEToolkits 3.1.0.0	C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl
CACTVS 3.385	C[CH]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
CACTVS 3.385	C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4
OpenEye OEToolkits 3.1.0.0	CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl

Name:

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

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).