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BioLiP

PDB CCD ID: TQT
Number of entries in BioLiP: 2
Chemical formula: C17 H33 N5
InChI: InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
InChIKey: HDQIGGQUKAQTGU-SZTTVXCBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N
CACTVS 3.341N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N
CACTVS 3.341N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34
ACDLabs 10.04NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
Name:6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
DrugBank: DB02559
ZINC: ZINC000053683846
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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