BioLiP

PDB

BioLiP

PDB CCD ID:

YX4

Number of entries in BioLiP:

Chemical formula:

C29 H30 F2 N6 O2

InChI:

InChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1

InChIKey:

GJGSUFHIMBFZFP-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2
OpenEye OEToolkits 2.0.7	Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2
CACTVS 3.385	Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
CACTVS 3.385	Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O
ACDLabs 12.01	CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F

Name:

2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol

ChEMBL:

CHEMBL5027930

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).