BioLiP

PDB

BioLiP

PDB CCD ID:

K63

Number of entries in BioLiP:

Chemical formula:

C27 H22 F N3 O3

InChI:

InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1

InChIKey:

SXFYSRMCZRZBKE-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)N[C@H](C)C(=O)O)C#N
OpenEye OEToolkits 2.0.7	CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N
CACTVS 3.385	CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(O)=O)c3C#N
ACDLabs 12.01	O=C(O)C(C)Nc1c2cc(F)ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC
CACTVS 3.385	CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C)C(O)=O)c3C#N

Name:

N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine

ChEMBL:

CHEMBL248380

ZINC:

ZINC000028897558

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).