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BioLiP

PDB CCD ID: RGS
Number of entries in BioLiP: 1
Chemical formula: C20 H32 N6 O12 S2
InChI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-23-17(33)11(25-13(27)5-15(29)30)7-39-40-8-12(26-14(28)6-16(31)32)18(34)24-4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11+,12+/m0/s1
InChIKey: MRZMTLNHPCSZCE-NNYUYHANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CNC(=O)C(CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)C(C(=O)O)N
OpenEye OEToolkits 1.5.0C(CNC(=O)[C@@H](CSSC[C@H](C(=O)NCC[C@@H](C(=O)O)N)NC(=O)CC(=O)O)NC(=O)CC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCNC(=O)[CH](CSSC[CH](NC(=O)CC(O)=O)C(=O)NCC[CH](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCCC(C(=O)O)N)CSSCC(C(=O)NCCC(C(=O)O)N)NC(=O)CC(=O)O)CC(=O)O
Name:4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE
ZINC: ZINC000024986459
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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