BioLiP

PDB

BioLiP

PDB CCD ID:

A1AWR

Number of entries in BioLiP:

Chemical formula:

C29 H34 Cl F4 N7 O2

InChI:

InChI=1S/C29H34ClF4N7O2/c1-5-21(42)40-9-10-41(16(3)13-40)27-18-12-19(30)22(26-23(29(32,33)34)15(2)11-20(35)36-26)24(31)25(18)37-28(38-27)43-14-17-7-6-8-39(17)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,35,36)/t16-,17-/m0/s1

InChIKey:

QEAJZIRHKLXVLR-IRXDYDNUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN1CCCC1COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CCN(CC1C)C(=O)CC
CACTVS 3.385	CCC(=O)N1CCN([CH](C)C1)c2nc(OC[CH]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(C(C1)C)c2c3cc(c(c(c3nc(n2)OCC4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN([C@H](C1)C)c2c3cc(c(c(c3nc(n2)OC[C@@H]4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)Cl
CACTVS 3.385	CCC(=O)N1CCN([C@@H](C)C1)c2nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F

Name:

1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one;
divarasib, bound form

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).