BioLiP

PDB

BioLiP

PDB CCD ID:

43K

Number of entries in BioLiP:

Chemical formula:

C24 H15 F2 N5 O2

InChI:

InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1

InChIKey:

LEFDLEYZSDTVMO-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F
CACTVS 3.385	NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F
ACDLabs 12.01	Fc1nccc(c1)c6ncc5Oc3ccc(c2cccnc2F)cc3C4(N=C(OC4)N)c5c6
OpenEye OEToolkits 1.9.2	c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F
CACTVS 3.385	NC1=N[C]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F

Name:

(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

ChEMBL:

CHEMBL3394057

ZINC:

ZINC000118745238

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).