BioLiP

PDB

BioLiP

PDB CCD ID:

E64

Number of entries in BioLiP:

Chemical formula:

C15 H30 N5 O5

InChI:

InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

InChIKey:

QPQNJAXBPHVASB-QWRGUYRKSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
CACTVS 3.341	CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
CACTVS 3.341	CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
ACDLabs 10.04	O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C

Name:

N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE

DrugBank:

DB04276

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).