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BioLiP

PDB CCD ID: RXN
Number of entries in BioLiP: 4
Chemical formula: C24 H22 Cl N5 O4
InChI: InChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKey: KIBQDIDFPAQGOU-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
CACTVS 3.385CN1C(=O)[C@H](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl
Name:(S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide;
6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;
LIJTF500025
ChEMBL: CHEMBL5202859
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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