BioLiP

PDB

BioLiP

PDB CCD ID:

029

Number of entries in BioLiP:

Chemical formula:

C9 H17 N3 O2

InChI:

InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+

InChIKey:

JBRMEFWJFBHUKG-KNVOCYPGSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=N)NC[CH]1CC[CH](CC1)C(O)=O
OpenEye OEToolkits 1.7.0	C1CC(CCC1CNC(=N)N)C(=O)O
CACTVS 3.370	NC(=N)NC[C@@H]1CC[C@@H](CC1)C(O)=O
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/NCC1CCC(CC1)C(=O)O
ACDLabs 12.01	O=C(O)C1CCC(CNC(=[N@H])N)CC1

Name:

cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid

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).