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BioLiP

PDB CCD ID: O2E
Number of entries in BioLiP: 0
Chemical formula: C25 H32 N4 O9 S
InChI: InChI=1S/C25H32N4O9S/c1-11-19(18(12(2)31)25(37)38-10-14(26)9-30)29-20(24(35)36)21(11)39-16-7-17(27-8-16)22(32)28-15-5-3-4-13(6-15)23(33)34/h3-6,9,11-12,14,16-19,21,27,31H,7-8,10,26H2,1-2H3,(H,28,32)(H,33,34)(H,35,36)/t11-,12-,14+,16+,17+,18-,19-,21+/m1/s1
InChIKey: PARUKYQAUVQKHU-OKSCULGPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(=O)OC[C@@H](N)C=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](N=C(C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)OC[C@H](C=O)N
OpenEye OEToolkits 2.0.7CC1C(C(=NC1C(C(C)O)C(=O)OCC(C=O)N)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.385C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(=O)OC[CH](N)C=O
Name:(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
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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