BioLiP

PDB

BioLiP

PDB CCD ID:

PCE

Number of entries in BioLiP:

Chemical formula:

C15 H25 N O3

InChI:

InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1

InChIKey:

LBVTXTJVEPPIKK-HZSPNIEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O
CACTVS 3.341	N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O
CACTVS 3.341	N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O
OpenEye OEToolkits 1.5.0	C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O
ACDLabs 10.04	O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1

Name:

2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID

ZINC:

ZINC000033396875

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).