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BioLiP

PDB CCD ID: 907
Number of entries in BioLiP: 2
Chemical formula: C16 H14 Br N3 O
InChI: InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N
ACDLabs 10.04Brc3cc(cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C
CACTVS 3.341Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE;
CRA_9076
ChEMBL: CHEMBL48608
DrugBank: DB04215
ZINC: ZINC000033359893
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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