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BioLiP

PDB CCD ID: CSI
Number of entries in BioLiP: 0
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:
SoftwareSMILES
CACTVS 3.385OC(=O)N[CH]([CH]1CCNC(=N)N1)C(O)=O
CACTVS 3.385OC(=O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O
OpenEye OEToolkits 1.7.6C1CNC(=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 12.01N1\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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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