BioLiP

PDB

BioLiP

PDB CCD ID:

CSI

Number of entries in BioLiP:

Chemical formula:

C7 H12 N4 O4

InChI:

InChI=1S/C7H12N4O4/c8-6-9-2-1-3(10-6)4(5(12)13)11-7(14)15/h3-4,11H,1-2H2,(H,12,13)(H,14,15)(H3,8,9,10)/t3-,4+/m1/s1

InChIKey:

SMMZNNCDNODIPP-DMTCNVIQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)N[CH]([CH]1CCNC(=N)N1)C(O)=O
CACTVS 3.385	OC(=O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O
OpenEye OEToolkits 1.7.6	C1CNC(=N)NC1C(C(=O)O)NC(=O)O
OpenEye OEToolkits 1.7.6	[H]/N=C\1/NCC[C@@H](N1)[C@@H](C(=O)O)NC(=O)O
ACDLabs 12.01	N1\C(=N)NC(CC1)C(NC(=O)O)C(=O)O

Name:

AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID

ZINC:

ZINC000098208763

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).