BioLiP

PDB

BioLiP

PDB CCD ID:

7YS

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl F N6 O3

InChI:

InChI=1S/C21H22ClFN6O3/c1-10-16-14-8-25-19(24)20(26-14)32-11(2)17-12(4-5-13(23)18(17)22)21(31)28(3)9-15(16)29(27-10)6-7-30/h4-5,8,11,30H,6-7,9H2,1-3H3,(H2,24,25)/t11-/m1/s1

InChIKey:

VFRJEYJOQSRCNK-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3C(Oc4c(ncc2n4)N)C)Cl)F)C
OpenEye OEToolkits 2.0.6	Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3[C@H](Oc4c(ncc2n4)N)C)Cl)F)C
CACTVS 3.385	C[CH]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14
CACTVS 3.385	C[C@H]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14
ACDLabs 12.01	n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C

Name:

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

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).