BioLiP

PDB

BioLiP

PDB CCD ID:

857

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl N5 O4

InChI:

InChI=1S/C26H26ClN5O4/c1-28-25(33)22-14-19(9-10-29-22)35-18-6-8-23-21(13-18)31-26(36-23)30-16-5-7-20(27)24(12-16)34-15-17-4-3-11-32(17)2/h5-10,12-14,17H,3-4,11,15H2,1-2H3,(H,28,33)(H,30,31)/t17-/m0/s1

InChIKey:

KMNCFOUKJYOZIF-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OCC5CCCN5C)Cl
OpenEye OEToolkits 1.5.0	CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OC[C@@H]5CCC[N@]5C)Cl
ACDLabs 10.04	O=C(NC)c5nccc(Oc1cc2nc(oc2cc1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5
CACTVS 3.341	CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[CH]5CCCN5C)c4)nc3c2)ccn1
CACTVS 3.341	CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1

Name:

4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide

ChEMBL:

CHEMBL231568

ZINC:

ZINC000014965294

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).