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BioLiP

PDB CCD ID: 4US
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl N4 O2
InChI: InChI=1S/C25H23ClN4O2/c1-29-10-12-30(13-11-29)25(32)15-6-7-18-21(14-15)28-23-19(24(27)31)9-8-17(22(18)23)16-4-2-3-5-20(16)26/h2-9,14,28H,10-13H2,1H3,(H2,27,31)
InChIKey: YICBVOVZLQDBBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2cc(C(=O)N1CCN(CC1)C)cc3nc5c(c23)c(c4c(cccc4)Cl)ccc5C(=O)N
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c3c(ccc4C(=O)N)c5ccccc5Cl
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)c2
Name:4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
ChEMBL: CHEMBL3621503
ZINC: ZINC000263621274
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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