BioLiP

PDB

BioLiP

PDB CCD ID:

O77

Number of entries in BioLiP:

Chemical formula:

C10 H16 N4 O4

InChI:

InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1

InChIKey:

PQUPEWJRDBYFHU-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
ACDLabs 12.01	C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
OpenEye OEToolkits 2.0.7	c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O

Name:

N-[(3S)-3-amino-3-carboxypropyl]-L-histidine

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).