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BioLiP

PDB CCD ID: O77
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
ACDLabs 12.01C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
OpenEye OEToolkits 2.0.7c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
CACTVS 3.385N[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, Peter L 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).

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