BioLiP

PDB

BioLiP

PDB CCD ID:

V4T

Number of entries in BioLiP:

Chemical formula:

C24 H21 Cl F2 N4 O3

InChI:

InChI=1S/C24H21ClF2N4O3/c1-3-16(33)30-10-13-7-8-34-23-19-22(28-11-29-24(19)31(13)9-12(30)2)21(27)18(20(23)25)17-14(26)5-4-6-15(17)32/h3-6,11-13,32H,1,7-10H2,2H3/t12-,13+/m1/s1

InChIKey:

KYVBBJIEKCCZTM-OLZOCXBDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CN2c3c4c(c(c(c(c4OCCC2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3
CACTVS 3.385	C[CH]1CN2[CH](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C
OpenEye OEToolkits 2.0.7	C[C@@H]1CN2c3c4c(c(c(c(c4OCC[C@H]2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3
CACTVS 3.385	C[C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C

Name:

1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2;
146250992

ChEMBL:

CHEMBL5183988

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).