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BioLiP

PDB CCD ID: CMI
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N4 O
InChI: InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc(C(=[N@H])N)ccc4)C
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)N
CACTVS 3.341Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1
Name:1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
ChEMBL: CHEMBL93087
ZINC: ZINC000001490443
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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