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BioLiP Library

PDB CCD ID: 991
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl N3 O2
InChI: InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
InChIKey: QXAURVOBXQBPAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(OC4CCCC4)c3[O-]
ACDLabs 10.04[O-]c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)\C(=[NH2+])N
Name:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
CRA_10991
DrugBank: DB01771
ZINC: ZINC000038377599
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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