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BioLiP

PDB CCD ID: 31O
Number of entries in BioLiP: 2
Chemical formula: C22 H21 Cl N4 O3
InChI: InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nnc2n1-c3ccc(cc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC
CACTVS 3.385COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.6Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC
ACDLabs 12.01O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
CACTVS 3.385COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Name:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
ChEMBL: CHEMBL3769729
ZINC: ZINC000219042911
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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