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BioLiP

PDB CCD ID: 9V6
Number of entries in BioLiP: 2
Chemical formula: C14 H19 Cl N2 O4
InChI: InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey: YCQVFPIEKSYHFI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Cl
CACTVS 3.385N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
CACTVS 3.385N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
Name:(2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
ZINC: ZINC000002556571
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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