BioLiP

PDB

BioLiP

PDB CCD ID:

QV3

Number of entries in BioLiP:

Chemical formula:

C26 H21 Cl F4 N6 O4

InChI:

InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1

InChIKey:

XYWIPYBIIRTJMM-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
OpenEye OEToolkits 3.1.0.0	CC[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
CACTVS 3.385	CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
CACTVS 3.385	CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4

Name:

4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide;
Asundexian

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).