BioLiP

PDB

BioLiP

PDB CCD ID:

UUF

Number of entries in BioLiP:

Chemical formula:

C22 H23 N7 O

InChI:

InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22-

InChIKey:

VGHHZMPDXMQZDE-CIEDQVTBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1
OpenEye OEToolkits 2.0.7	CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O
CACTVS 3.385	CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6

Name:

2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

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).