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BioLiP Library

PDB CCD ID: 4V0
Number of entries in BioLiP: 0
Chemical formula: C9 H12 N2 O2
InChI: InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1
InChIKey: UDFHRGHCEQBZDX-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CC1=CCC=NC=C1)C(O)=O
CACTVS 3.385N[CH](CC1=CCC=NC=C1)C(O)=O
ACDLabs 12.01NC(C(=O)O)CC1=CCC=NC=C1
OpenEye OEToolkits 1.9.2C1C=C(C=CN=C1)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2C1C=C(C=CN=C1)C[C@@H](C(=O)O)N
Name:3-(3H-azepin-5-yl)-L-alanine
ZINC: ZINC000584905162
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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