BioLiP

PDB

BioLiP

PDB CCD ID:

VDJ

Number of entries in BioLiP:

Chemical formula:

C21 H35 F2 N3 O8 S

InChI:

InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1

InChIKey:

BHZBRFONZANPNK-IUVQAAGXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(CC2)(F)F
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC2CCC(CC2)(F)F
ACDLabs 12.01	C(C(NC(CC1C(=O)NCC1)C(S(O)(=O)=O)O)=O)(CC(C)C)NC(=O)OCC2CCC(CC2)(F)F
CACTVS 3.385	CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
CACTVS 3.385	CC(C)C[CH](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O

Name:

[4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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).