BioLiP

PDB

BioLiP

PDB CCD ID:

A1CG4

Number of entries in BioLiP:

Chemical formula:

C34 H33 F6 N7 O3 S

InChI:

InChI=1S/C34H33F6N7O3S/c1-3-47(18-7-10-45(15-18)32(48)49-2)30-20-11-22(34(38,39)40)25(19-5-6-23(36)28-24(19)21(13-41)29(42)51-28)26(37)27(20)43-31(44-30)50-16-33-8-4-9-46(33)14-17(35)12-33/h5-6,11,17-18H,3-4,7-10,12,14-16,42H2,1-2H3/t17-,18+,33+/m1/s1

InChIKey:

VJMZMAQRBQSNHW-AXZPFCHASA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(OC)N1CCC(C1)N(CC)c1nc(OCC23CCCN3CC(F)C2)nc2c1cc(c(c1ccc(F)c3sc(N)c(C#N)c13)c2F)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CCN(c1c2cc(c(c(c2nc(n1)OC[C@@]34CCCN3C[C@@H](C4)F)F)c5ccc(c6c5c(c(s6)N)C#N)F)C(F)(F)F)[C@H]7CCN(C7)C(=O)OC
CACTVS 3.385	CCN([C@H]1CCN(C1)C(=O)OC)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CCN(c1c2cc(c(c(c2nc(n1)OCC34CCCN3CC(C4)F)F)c5ccc(c6c5c(c(s6)N)C#N)F)C(F)(F)F)C7CCN(C7)C(=O)OC
CACTVS 3.385	CCN([CH]1CCN(C1)C(=O)OC)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(c6ccc(F)c7sc(N)c(C#N)c67)c(cc25)C(F)(F)F

Name:

methyl (3S)-3-{[(7P)-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-4-yl](ethyl)amino}pyrrolidine-1-carboxylate

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).