BioLiP

PDB

BioLiP

PDB CCD ID:

PDQ

Number of entries in BioLiP:

Chemical formula:

C18 H24 F N5 O2

InChI:

InChI=1S/C18H24FN5O2/c1-9-15-13(17(25)24(21)18(26)23(15)12-3-4-12)7-14(19)16(9)22-6-5-11(8-22)10(2)20/h7,10-12H,3-6,8,20-21H2,1-2H3/t10-,11+/m0/s1

InChIKey:

SMONLCFJGCJROJ-WDEREUQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1c2c(cc(c1N3CC[C@H](C3)[C@H](C)N)F)C(=O)N(C(=O)N2C4CC4)N
ACDLabs 12.01	O=C2c1cc(F)c(c(c1N(C(=O)N2N)C3CC3)C)N4CCC(C(N)C)C4
CACTVS 3.370	C[CH](N)[CH]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F
CACTVS 3.370	C[C@H](N)[C@@H]1CCN(C1)c2c(C)c3N(C4CC4)C(=O)N(N)C(=O)c3cc2F
OpenEye OEToolkits 1.7.0	Cc1c2c(cc(c1N3CCC(C3)C(C)N)F)C(=O)N(C(=O)N2C4CC4)N

Name:

3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-dione

ChEMBL:

CHEMBL383917

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).