BioLiP

PDB

BioLiP

PDB CCD ID:

IV7

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N5 O2

InChI:

InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1

InChIKey:

ASQDMAQHZGURLM-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc4cc2cnc4N)C)F)C
CACTVS 3.385	C[CH]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
CACTVS 3.385	C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
ACDLabs 12.01	Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C)C)C
OpenEye OEToolkits 1.9.2	Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C

Name:

(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

ChEMBL:

CHEMBL3286820

ZINC:

ZINC000098209030

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).