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BioLiP

PDB CCD ID: QVI
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N7 O2
InChI: InChI=1S/C24H29N7O2/c25-15-17-6-8-19(9-7-17)23(32)27-21(14-16-4-2-1-3-5-16)24(33)26-20-12-10-18(11-13-20)22-28-30-31-29-22/h1-5,10-13,17,19,21H,6-9,14-15,25H2,(H,26,33)(H,27,32)(H,28,29,30,31)/t17-,19-,21-/m0/s1
InChIKey: WBOJRNOJLPGFJX-CUWPLCDZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4
Name:4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide
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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