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BioLiP

PDB CCD ID: Y33
Number of entries in BioLiP: 4
Chemical formula: C17 H27 N3 O6 S
InChI: InChI=1S/C17H27N3O6S/c1-8(21)12(15(23)24)17(2)6-11(13(19-17)16(25)26)27-9-5-10(18-7-9)14(22)20(3)4/h8-10,12,18-19,21H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,12+,17-/m1/s1
InChIKey: VXMSHTHJORSDKD-YTOYJYLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2)C(=O)N(C)C)C)O
CACTVS 3.385C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@H](C2)C(=O)N(C)C
ACDLabs 12.01CC1(CC(SC2CC(NC2)C(=O)N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C)C)O
CACTVS 3.385C[CH](O)[CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]2CN[CH](C2)C(=O)N(C)C
Name:(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-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)(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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