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BioLiP

PDB CCD ID: 1OZ
Number of entries in BioLiP: 1
Chemical formula: C25 H20 N4 O2
InChI: InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=NC(C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5
CACTVS 3.385CN1C(=O)[CH](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
CACTVS 3.385CN1C(=O)[C@@H](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
Name:N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
ChEMBL: CHEMBL9506
ZINC: ZINC000001847292
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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