BioLiP

PDB

BioLiP

PDB CCD ID:

OFH

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl F6 N3 O5 S

InChI:

InChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1

InChIKey:

FXRUMLCPKBCVCA-YDWYZIHQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)O[C@@H](C)C(F)(F)F
OpenEye OEToolkits 1.7.6	CC(C(F)(F)F)Oc1ccc(c(c1)Cl)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N
CACTVS 3.370	C[C@H](Oc1ccc(c(Cl)c1)[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F
ACDLabs 12.01	O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(F)F)CC3)C4
CACTVS 3.370	C[CH](Oc1ccc(c(Cl)c1)[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F

Name:

(4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide

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).