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BioLiP

PDB CCD ID: W22
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O3
InChI: InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey: CLWDLBDPVUWYEW-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O
CACTVS 3.352CN1Cc2ccccc2N[CH](CC(O)=O)C1=O
OpenEye OEToolkits 1.6.1CN1Cc2ccccc2NC(C1=O)CC(=O)O
CACTVS 3.352CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O
ACDLabs 10.04O=C2N(Cc1c(cccc1)NC2CC(=O)O)C
Name:[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
DrugBank: DB08717
ZINC: ZINC000038272443
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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