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BioLiP

PDB CCD ID: WP6
Number of entries in BioLiP: 4
Chemical formula: C22 H19 Cl N2
InChI: InChI=1S/C22H19ClN2/c1-16-24-21-13-12-19(23)14-20(21)22(18-10-6-3-7-11-18)25(16)15-17-8-4-2-5-9-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKey: HYYQDTGAVFYWEW-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[C@@H](N1Cc3ccccc3)c4ccccc4
ACDLabs 10.04Clc2ccc1N=C(N(C(c1c2)c3ccccc3)Cc4ccccc4)C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2C(N1Cc3ccccc3)c4ccccc4)Cl
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2[C@@H](N1Cc3ccccc3)c4ccccc4)Cl
CACTVS 3.352CC1=Nc2ccc(Cl)cc2[CH](N1Cc3ccccc3)c4ccccc4
Name:(4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
ZINC: ZINC000058650382
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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