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BioLiP

PDB CCD ID: VUR
Number of entries in BioLiP: 4
Chemical formula: C7 H15 N3 O2 S
InChI: InChI=1S/C7H15N3O2S/c8-5(7(11)12)2-1-3-10-6(9)4-13/h5,13H,1-4,8H2,(H2,9,10)(H,11,12)/t5-/m0/s1
InChIKey: ROQCTZSRBCTHGN-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCCNC(=N)CS)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\CS)/NCCC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CCCNC(=N)CS)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCCNC(=[N@H])CS
OpenEye OEToolkits 1.7.6C(CC(C(=O)O)N)CNC(=N)CS
Name:(S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID
ZINC: ZINC000221860752
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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