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BioLiP

PDB CCD ID: WPF
Number of entries in BioLiP: 4
Chemical formula: C21 H26 Cl N3
InChI: InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3/t21-/m0/s1
InChIKey: RZVYHDCYMAMDJY-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)[C@H]2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl
CACTVS 3.352CN(C)CCCN1[CH](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C
CACTVS 3.352CN(C)CCCN1[C@@H](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C
ACDLabs 10.04Clc2ccc1N=C(N(C(c1c2)c3ccc(cc3)C)CCCN(C)C)C
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)C2c3cc(ccc3N=C(N2CCCN(C)C)C)Cl
Name:3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
ZINC: ZINC000058649953
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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