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BioLiP

PDB CCD ID: BYG
Number of entries in BioLiP: 2
Chemical formula: C22 H32 N6 O10 S2
InChI: InChI=1S/C22H32N6O10S2/c23-13(21(34)35)5-6-16(30)25-14(20(33)24-11-17(31)32)12-40-22(39-10-4-2-1-3-9-29)8-7-15(28(36)37)18-19(22)27-38-26-18/h7,13-14,29H,1-6,8-12,23H2,(H,24,33)(H,25,30)(H,31,32)(H,34,35)/t13-,14-,22+/m0/s1
InChIKey: DZIARIAPFJPVSN-FBJOKTGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352N[CH](CCC(=O)N[CH](CS[C]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C1C=C(c2c(non2)[C@]1(SCCCCCCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
ACDLabs 11.02O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+]([O-])=O
CACTVS 3.352N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0C1C=C(c2c(non2)C1(SCCCCCCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Name:L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine
ZINC: ZINC000058632614
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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