BioLiP

PDB

BioLiP

PDB CCD ID:

E2E

Number of entries in BioLiP:

Chemical formula:

C26 H23 Cl2 F N6 O4

InChI:

InChI=1S/C26H23Cl2FN6O4/c1-13-12-39-5-4-35(13)21-8-20(18(28)9-32-21)33-22(36)11-34-10-16(23-19(29)2-3-31-26(23)34)14-6-15(25(30)38)24(37)17(27)7-14/h2-3,6-10,13,37H,4-5,11-12H2,1H3,(H2,30,38)(H,32,33,36)/t13-/m0/s1

InChIKey:

XZZWYZPPFZFZCC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N
CACTVS 3.385	C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2
CACTVS 3.385	C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5c(F)ccnc35)c(Cl)cn2
ACDLabs 12.01	NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2nccc(F)c21
OpenEye OEToolkits 2.0.7	C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)C(=O)N

Name:

3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide

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).