BioLiP

PDB

BioLiP

PDB CCD ID:

XF8

Number of entries in BioLiP:

Chemical formula:

C28 H42 N4 O9 S2

InChI:

InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1

InChIKey:

MVHBODFTFWPKCE-ZYAAQSTJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc3ccccc3
CACTVS 3.385	CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[C](O)(C(=O)NC3CC3)[S](O)(=O)=O
CACTVS 3.385	CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Sc3ccccc3
ACDLabs 12.01	CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O

Name:

(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-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).