BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH6

Number of entries in BioLiP:

Chemical formula:

C30 H21 F8 N5 O2

InChI:

InChI=1S/C30H21F8N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-40-25)14-3-4-21(33)19(9-14)28(39)45)41-23(44)12-43-27-24(26(42-43)30(36,37)38)18-11-20(18)29(27,34)35/h1-7,9-10,18,20,22H,8,11-12H2,(H2,39,45)(H,41,44)/t18-,20+,22-/m0/s1

InChIKey:

OSOVZKZMIGRTGM-DWLFOUALSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c(c6)C(=O)N)F
CACTVS 3.385	NC(=O)c1cc(ccc1F)c2cccnc2[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn4nc(c5[C@H]6C[C@H]6C(F)(F)c45)C(F)(F)F
ACDLabs 14.52	NC(=O)c1cc(ccc1F)c1cccnc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c(c6)C(=O)N)F
CACTVS 3.385	NC(=O)c1cc(ccc1F)c2cccnc2[CH](Cc3cc(F)cc(F)c3)NC(=O)Cn4nc(c5[CH]6C[CH]6C(F)(F)c45)C(F)(F)F

Name:

(5M)-5-{2-[(1S)-2-(3,5-difluorophenyl)-1-{2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamido}ethyl]pyridin-3-yl}-2-fluorobenzamide

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).