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BioLiP

PDB CCD ID: SS4
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Br N4 O
InChI: InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
InChIKey: VLPMRZSKJUTRBQ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N
OpenEye OEToolkits 1.5.0Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)c3
CACTVS 3.341Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3
Name:3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
ChEMBL: CHEMBL229855
DrugBank: DB08569
ZINC: ZINC000016052570
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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