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BioLiP

PDB CCD ID: SZ0
Number of entries in BioLiP: 0
Chemical formula: C21 H27 N3 O5 S
InChI: InChI=1S/C21H27N3O5S/c22-18(12-15-4-2-1-3-5-15)20(25)14-24-11-8-17(13-19(24)21(26)27)30(28,29)16-6-9-23-10-7-16/h1-7,9-10,17-20,25H,8,11-14,22H2,(H,26,27)/t17-,18+,19+,20-/m1/s1
InChIKey: BRDCMHZQQAMYPV-FUMNGEBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C@H]2C(O)=O)[S](=O)(=O)c3ccncc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(CN2CCC(CC2C(=O)O)S(=O)(=O)c3ccncc3)O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)O)S(=O)(=O)c3ccncc3)O)N
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[CH]2C(O)=O)[S](=O)(=O)c3ccncc3
ACDLabs 12.01O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC(C2)S(=O)(=O)c3ccncc3
Name:(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid
ZINC: ZINC000098209430
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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