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BioLiP

PDB CCD ID: DDV
Number of entries in BioLiP: 1
Chemical formula: C16 H21 N O3 S
InChI: InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
InChIKey: RHZAVNISDMVYNF-IBEHDNSVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4
ACDLabs 12.01c1ccccc1SC2C4OC(C(C2O)NCC3CC3)CO4
OpenEye OEToolkits 2.0.6c1ccc(cc1)SC2C(C(C3COC2O3)NCC4CC4)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)NCC4CC4)O
CACTVS 3.385O[CH]1[CH](NCC2CC2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4
Name:(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
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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