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BioLiP

PDB CCD ID: 1JO
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N3 O6 S
InChI: InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1
InChIKey: SPNPDBZHKQLXQG-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.370N[C@H](CCC(=O)N[C@@H](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
Name:D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
ZINC: ZINC000095920853
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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