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BioLiP Library

PDB CCD ID: A1ARP
Number of entries in BioLiP: 2
Chemical formula: C27 H34 N6 O3 S
InChI: InChI=1S/C27H34N6O3S/c1-16-23(37-15-29-16)19-7-5-17(6-8-19)12-28-25(35)22-11-20(34)13-32(22)26(36)24(27(2,3)4)33-14-21(30-31-33)18-9-10-18/h5-8,14-15,18,20,22,24,34H,9-13H2,1-4H3,(H,28,35)/t20-,22+,24-/m1/s1
InChIKey: KTXIDFFZCOJFLJ-JCTONOIOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](n4cc(nn4)C5CC5)C(C)(C)C)cc2
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)n4cc(nn4)C5CC5)O
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n4cc(nn4)C5CC5)C(C)(C)C)cc2
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)n4cc(nn4)C5CC5)O
ACDLabs 12.01Cc1ncsc1c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(n2cc(nn2)C2CC2)C(C)(C)C)cc1
Name:(4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
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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