BioLiP

PDB

BioLiP

PDB CCD ID:

VK7

Number of entries in BioLiP:

Chemical formula:

C30 H26 F8 N2 O5 S

InChI:

InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1

InChIKey:

SHXNYZOAPQIDHP-MUFCAHJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
CACTVS 3.385	OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7	c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O
ACDLabs 12.01	c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O

Name:

trans-4-[(3aR,9bR)-8-cyano-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]cyclohexane-1-carboxylic acid

ChEMBL:

CHEMBL4752644

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).