BioLiP

PDB

BioLiP

PDB CCD ID:

01N

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O4

InChI:

InChI=1S/C11H19NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16)/t9-/m1/s1

InChIKey:

XVBUSFLUWMTOEE-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NCC(=O)O)CC1CCCCC1
CACTVS 3.370	OC(=O)CN[C@H](CC1CCCCC1)C(O)=O
CACTVS 3.370	OC(=O)CN[CH](CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.0	C1CCC(CC1)CC(C(=O)O)NCC(=O)O
OpenEye OEToolkits 1.7.0	C1CCC(CC1)C[C@H](C(=O)O)NCC(=O)O

Name:

N-(carboxymethyl)-3-cyclohexyl-D-alanine

ZINC:

ZINC000098207737

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).