BioLiP

PDB

BioLiP

PDB CCD ID:

7TX

Number of entries in BioLiP:

Chemical formula:

C25 H29 F N4 O3

InChI:

InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1

InChIKey:

CHTZEODVNXPKCZ-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CCN1CCC(C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
CACTVS 3.385	CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
CACTVS 3.385	CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.6	CC(C)CCN1CC[C@H](C1)NC(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

Name:

5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide

ZINC:

ZINC000584905355

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).