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BioLiP

PDB CCD ID: RB2
Number of entries in BioLiP: 1
Chemical formula: C10 H20 Cl N O5
InChI: InChI=1S/C10H20ClNO5/c1-17-10(16)6-4-5(11)2-3-7(6)12-8(13)9(14)15/h5-10,12-16H,2-4H2,1H3/t5-,6?,7-,8?,10+/m0/s1
InChIKey: ZCXQIUYGWAQWDL-MOQQMVQXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O
OpenEye OEToolkits 1.5.0COC(C1CC(CCC1NC(C(O)O)O)Cl)O
CACTVS 3.341CO[CH](O)[CH]1C[CH](Cl)CC[CH]1N[CH](O)C(O)O
ACDLabs 10.04ClC1CC(C(NC(O)C(O)O)CC1)C(O)OC
Name:2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO)ETHANE-1,1,2-TRIOL
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).
  • 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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