BioLiP

PDB

BioLiP

PDB CCD ID:

157

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O2

InChI:

InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1

InChIKey:

FCDJKFJACUMSOZ-AXFHLTTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC(C(C1)O)C(CCCCC(=N)N)C=O
ACDLabs 10.04	O=CC(CCCCC(=[N@H])N)C1CCCC1O
CACTVS 3.341	NC(=N)CCCC[CH](C=O)[CH]1CCC[CH]1O
CACTVS 3.341	NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O
OpenEye OEToolkits 1.5.0	C1C[C@@H]([C@H](C1)O)[C@@H](CCCCC(=N)N)C=O

Name:

6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE;
GR157368

ChEMBL:

CHEMBL1229657

DrugBank:

DB06861

ZINC:

ZINC000015894724

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).