BioLiP

PDB

BioLiP

PDB CCD ID:

RB2

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CO[C@@H](O)[C@H]1C[C@@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O
OpenEye OEToolkits 1.5.0	COC(C1CC(CCC1NC(C(O)O)O)Cl)O
CACTVS 3.341	CO[CH](O)[CH]1C[CH](Cl)CC[CH]1N[CH](O)C(O)O
ACDLabs 10.04	ClC1CC(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, Lydia 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).