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BioLiP

PDB CCD ID: MXC
Number of entries in BioLiP: 2
Chemical formula: C16 H18 N4 O8 S
InChI: InChI=1S/C16H18N4O8S/c1-16(29(26)27,7-28-15(18)25)11(14(23)24)19-13-9(6-21)5-10-4-8(12(17)22)2-3-20(10)13/h2-6,11,19H,7H2,1H3,(H2,17,22)(H2,18,25)(H,23,24)(H,26,27)/t11-,16-/m0/s1
InChIKey: WVRCRSIVCWLCEG-ZBEGNZNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(COC(=O)N)(C(C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)S(=O)O
OpenEye OEToolkits 1.5.0C[C@](COC(=O)N)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)[S@](=O)O
ACDLabs 10.04O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1cc(ccn12)C(=O)N)C=O)N
CACTVS 3.341C[C](COC(N)=O)([CH](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S](O)=O
CACTVS 3.341C[C@](COC(N)=O)([C@@H](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O
Name:(2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid
ZINC: ZINC000058650896
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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