BioLiP

PDB

BioLiP

PDB CCD ID:

92S

Number of entries in BioLiP:

Chemical formula:

C24 H28 F N3 O

InChI:

InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1

InChIKey:

HOIIHACBCFLJET-SFTDATJTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN2c3c1cccc3C4C2CCN(C4)CCCC(=O)c5ccc(cc5)F
OpenEye OEToolkits 2.0.7	CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCC(=O)c5ccc(cc5)F
CACTVS 3.385	CN1CCN2[CH]3CCN(CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25
CACTVS 3.385	CN1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cccc1c25

Name:

1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;
lumateperone

ChEMBL:

CHEMBL3306803

DrugBank:

DB06077

ZINC:

ZINC000116262036

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).