BioLiP

PDB

BioLiP

PDB CCD ID:

56A

Number of entries in BioLiP:

Chemical formula:

C20 H29 N3 O2

InChI:

InChI=1S/C20H29N3O2/c21-19(20(24)25)14-18-15-22-16-23(18)13-9-4-2-1-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,15-16,19H,1-4,6,9-10,13-14,21H2,(H,24,25)/t19-/m0/s1

InChIKey:

SGGMABCRHMNPQX-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCCCCCCCn2cncc2C[C@@H](C(=O)O)N
CACTVS 3.370	N[C@@H](Cc1cncn1CCCCCCCCc2ccccc2)C(O)=O
ACDLabs 12.01	O=C(O)C(N)Cc1cncn1CCCCCCCCc2ccccc2
CACTVS 3.370	N[CH](Cc1cncn1CCCCCCCCc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCCCCCCCn2cncc2CC(C(=O)O)N

Name:

3-(8-phenyloctyl)-L-histidine

ZINC:

ZINC000098208506

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).