BioLiP

PDB

BioLiP

PDB CCD ID:

M1C

Number of entries in BioLiP:

Chemical formula:

C10 H22 N2 O2

InChI:

InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1

InChIKey:

AYBDGNNJGBFOBQ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCC(C(CNC1CC1)(O)O)N
CACTVS 3.341	CCCC[CH](N)C(O)(O)CNC1CC1
CACTVS 3.341	CCCC[C@H](N)C(O)(O)CNC1CC1
ACDLabs 10.04	OC(O)(C(N)CCCC)CNC1CC1
OpenEye OEToolkits 1.5.0	CCCC[C@@H](C(CNC1CC1)(O)O)N

Name:

(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL

DrugBank:

DB02408

ZINC:

ZINC000006379527

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).