BioLiP

PDB

BioLiP

PDB CCD ID:

8VG

Number of entries in BioLiP:

Chemical formula:

C31 H33 F3 N6 O6 S

InChI:

InChI=1S/C31H33F3N6O6S/c1-2-17-36-29(46)26(19-11-15-22(41)16-12-19)38-28(45)23(6-3-4-18-35-24(47)7-5-8-25(42)43)37-27(44)20-9-13-21(14-10-20)30(39-40-30)31(32,33)34/h1,9-16,23,26,41H,3-8,17-18H2,(H,35,47)(H,36,46)(H,37,44)(H,38,45)(H,42,43)/t23-,26-/m0/s1

InChIKey:

BSPJSERNTAGWAV-OZXSUGGESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCNC(=O)C(c1ccc(cc1)O)NC(=O)C(CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F
OpenEye OEToolkits 2.0.7	C#CCNC(=O)[C@H](c1ccc(cc1)O)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)c2ccc(cc2)C3(N=N3)C(F)(F)F
CACTVS 3.385	OC(=O)CCCC(=S)NCCCC[CH](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[CH](C(=O)NCC#C)c3ccc(O)cc3
CACTVS 3.385	OC(=O)CCCC(=S)NCCCC[C@H](NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)N[C@H](C(=O)NCC#C)c3ccc(O)cc3

Name:

5-[[(5~{S})-6-[[(1~{S})-1-(4-hydroxyphenyl)-2-oxidanylidene-2-(prop-2-ynylamino)ethyl]amino]-6-oxidanylidene-5-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]carbonylamino]hexyl]amino]-5-sulfanylidene-pentanoic acid

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).