BioLiP

PDB

BioLiP

PDB CCD ID:

9V8

Number of entries in BioLiP:

Chemical formula:

C23 H19 F6 N5 O3

InChI:

InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+

InChIKey:

ZDOBSAPHUUUOHX-OSYLJGHBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)NCC3C4C3CN(C4)C(=O)OCc5cc(cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2
CACTVS 3.385	FC(F)(F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C(=O)NCC3[C@H]4[C@@H]3CN(C4)C(=O)OCc5cc(cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2
CACTVS 3.385	FC(F)(F)c1cc(COC(=O)N2C[C@H]3C(CNC(=O)c4ccc5[nH]nnc5c4)[C@H]3C2)cc(c1)C(F)(F)F

Name:

[3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

ChEMBL:

CHEMBL4165749

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).