BioLiP

PDB

BioLiP

PDB CCD ID:

VM9

Number of entries in BioLiP:

Chemical formula:

C29 H31 Cl F5 N7 O

InChI:

InChI=1S/C29H31ClF5N7O/c1-14-7-20(36)38-25(22(14)29(33,34)35)21-19(30)8-18-24(23(21)32)39-27(40-26(18)41-11-16-3-4-17(12-41)37-16)43-13-28-5-2-6-42(28)10-15(31)9-28/h7-8,15-17,37H,2-6,9-13H2,1H3,(H2,36,38)/t15-,16-,17+,28+/m1/s1

InChIKey:

YODMLRHFGATDGU-SBYGXYMLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4C[C@H]5CC[C@@H](C4)N5)OC[C@@]67CCCN6C[C@@H](C7)F)Cl)N
CACTVS 3.385	Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N6C[C@@H]7CC[C@H](C6)N7)c1C(F)(F)F
CACTVS 3.385	Cc1cc(N)nc(c2c(Cl)cc3c(nc(OC[C]45CCCN4C[CH](F)C5)nc3c2F)N6C[CH]7CC[CH](C6)N7)c1C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CC5CCC(C4)N5)OCC67CCCN6CC(C7)F)Cl)N
ACDLabs 12.01	FC1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1

Name:

(6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine

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).