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BioLiP

PDB CCD ID: 0MV
Number of entries in BioLiP: 2
Chemical formula: C18 H15 N3 O2
InChI: InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey: AQDZAHJUWYRHGM-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4ccccc4C(=O)N3
CACTVS 3.370O=C1Nc2ccccc2C(=O)N[CH]1Cc3c[nH]c4ccccc34
CACTVS 3.370O=C1Nc2ccccc2C(=O)N[C@H]1Cc3c[nH]c4ccccc34
ACDLabs 12.01O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)Nc4ccccc4C(=O)N3
Name:(3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
ChEMBL: CHEMBL479914
ZINC: ZINC000013462690
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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