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BioLiP

PDB CCD ID: 3VZ
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N3 O2
InChI: InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)
InChIKey: VQXYFFBYBKESTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
ACDLabs 12.01O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O
Name:{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
ZINC: ZINC000142194640
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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