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BioLiP

PDB CCD ID: 31P
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N4 O3
InChI: InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
InChIKey: WGMDCNPABCIZCD-UTKZUKDTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
OpenEye OEToolkits 1.7.6CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
CACTVS 3.385CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
ACDLabs 12.01O=C(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
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]butanoate
ChEMBL: CHEMBL3770568
ZINC: ZINC000117364547
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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