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BioLiP Library

PDB CCD ID: 6QR
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N2 O4 S
InChI: InChI=1S/C18H20N2O4S/c1-9-15(12(8-21)10(2)22)20-16(18(23)24)17(9)25-14-7-19-13-6-4-3-5-11(13)14/h3-10,12,15,17,19,22H,1-2H3,(H,23,24)/t9-,10+,12-,15-,17-/m1/s1
InChIKey: AXGRCXYYLJVWGE-PQRHUAHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3c2cccc3
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O
OpenEye OEToolkits 2.0.5C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O)O)Sc2c[nH]c3c2cccc3
CACTVS 3.385C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O
Name:(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
ZINC: ZINC000584904888
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)(download the PDF file).
  • 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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