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BioLiP

PDB CCD ID: AIZ
Number of entries in BioLiP: 1
Chemical formula: C26 H26 Cl N5 O3
InChI: InChI=1S/C26H26ClN5O3/c1-32(2)11-5-8-24(33)29-19-13-16(12-17(14-19)26(34)35)25-20-10-9-18(15-23(20)30-31-25)28-22-7-4-3-6-21(22)27/h3-4,6-7,9-10,12-15,28H,5,8,11H2,1-2H3,(H,29,33)(H,30,31)(H,34,35)
InChIKey: QHYSKDAWIUFROA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCC(=O)Nc1cc(cc(c1)C(=O)O)c2c3ccc(cc3[nH]n2)Nc4ccccc4Cl
ACDLabs 10.04Clc1ccccc1Nc2ccc3c(c2)nnc3c4cc(C(=O)O)cc(NC(=O)CCCN(C)C)c4
CACTVS 3.341CN(C)CCCC(=O)Nc1cc(cc(c1)c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)C(O)=O
Name:3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
ChEMBL: CHEMBL1092764
ZINC: ZINC000016051799
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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