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BioLiP

PDB CCD ID: XRH
Number of entries in BioLiP: 2
Chemical formula: C34 H29 Cl2 N7 O4
InChI: InChI=1S/C34H29Cl2N7O4/c1-40(2)31-26-13-11-20(35)15-28(26)42(33(45)38-31)23-8-5-7-22(17-23)37-30(44)19-47-25-10-6-9-24(18-25)43-29-16-21(36)12-14-27(29)32(41(3)4)39-34(43)46/h5-18H,19H2,1-4H3,(H,37,44)
InChIKey: GOGVJELCHJYKRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccc(c3)NC(=O)COc4cccc(c4)N5c6cc(ccc6C(=NC5=O)N(C)C)Cl
CACTVS 3.385CN(C)C1=NC(=O)N(c2cccc(NC(=O)COc3cccc(c3)N4C(=O)N=C(N(C)C)c5ccc(Cl)cc45)c2)c6cc(Cl)ccc16
Name:2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide;
3-CARBAMIMIDOYL-1-(PYRIDIN-3-YLCARBAMOYLMETHYL)-1H-INDOLE-7-CARBOXYLIC ACID PYRIDIN-3-YLAMIDE
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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