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BioLiP

PDB CCD ID: 9J8
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N5 O2
InChI: InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1
InChIKey: BBDSCBLVVIKKIF-XXBNENTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)[C@H](CC=C)[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
CACTVS 3.385CCNC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 2.0.6CCNC(=O)C(CC=C)C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
CACTVS 3.385CCNC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Name:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
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)(download the PDF file).
  • 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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