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BioLiP

PDB CCD ID: 94A
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N4 O4
InChI: InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1
InChIKey: CDAJJINZTVFCPA-BEFAXECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2Cc3ccc(cc3)OC)(C)O
CACTVS 3.385COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
CACTVS 3.385COc1ccc(Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(C)C)cc1
ACDLabs 12.01O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O
Name:(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
ZINC: ZINC000263620302
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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