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BioLiP

PDB CCD ID: B3C
Number of entries in BioLiP: 1
Chemical formula: C44 H51 N5 O7
InChI: InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1
InChIKey: TVIIOXGKJUPSLO-XBIDFNDNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN)C(c5nc6ccccc6o5)O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O
CACTVS 3.341Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1
CACTVS 3.341Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1
Name:benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
ZINC: ZINC000098208690
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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