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BioLiP

PDB CCD ID: Y23
Number of entries in BioLiP: 1
Chemical formula: C25 H22 Cl N5 O
InChI: InChI=1S/C25H22ClN5O/c26-19-5-7-23-22(11-19)21-9-10-30(25(32)8-6-20-13-28-16-29-20)15-24(21)31(23)14-18-3-1-17(12-27)2-4-18/h1-5,7,11,13,16H,6,8-10,14-15H2,(H,28,29)
InChIKey: WFAGAJXFSDAQQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C(=O)CCc5[nH]cnc5
ACDLabs 12.01N#Cc1ccc(cc1)Cn1c2ccc(Cl)cc2c2CCN(Cc12)C(=O)CCc1cnc[NH]1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2c3ccc(cc3c4c2CN(CC4)C(=O)CCc5cnc[nH]5)Cl)C#N
Name:4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
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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