BioLiP

PDB

BioLiP

PDB CCD ID:

LGF

Number of entries in BioLiP:

Chemical formula:

C27 H24 F2 N6 O5

InChI:

InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1

InChIKey:

GRRHHDRNCLEFSY-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CC[C@H](C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4
CACTVS 3.385	COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F
OpenEye OEToolkits 2.0.6	COc1c(cc2c(c[nH]c2n1)C(=O)C(=O)N3CCC(C3)O)C(=O)N4CCn5c(cnc5c6ccc(cc6F)F)C4
CACTVS 3.385	COc1nc2[nH]cc(C(=O)C(=O)N3CC[CH](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F

Name:

1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione;
3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM

ZINC:

ZINC000016052434

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).