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BioLiP

PDB CCD ID: X24
Number of entries in BioLiP: 3
Chemical formula: C30 H38 N4 O3
InChI: InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-
InChIKey: XMVDERVZJOZBTJ-HZCBDIJESA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
ACDLabs 10.04O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN
OpenEye OEToolkits 1.6.1CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN
CACTVS 3.352CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
Name:TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
ChEMBL: CHEMBL1615283
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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