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BioLiP

PDB CCD ID: CR3
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
CRA_10433
ChEMBL: CHEMBL64579
DrugBank: DB03173
ZINC: ZINC000033360147
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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