BioLiP

PDB

BioLiP

PDB CCD ID:

R7V

Number of entries in BioLiP:

Chemical formula:

C30 H29 F8 N O5 S

InChI:

InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1

InChIKey:

JQORWGARJVSRBA-QOTTZFGFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1C[CH](CC[CH]1C(=O)N2CC[C]3([CH]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O
CACTVS 3.385	C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5)C(O)=O
OpenEye OEToolkits 2.0.7	CC1CC(CCC1C(=O)N2CCC3(C2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O
ACDLabs 12.01	c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O

Name:

(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid

ChEMBL:

CHEMBL4634542

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).