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BioLiP

PDB CCD ID: TIT
Number of entries in BioLiP: 2
Chemical formula: C32 H45 Br N6 O7
InChI: InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
InChIKey: QXHNYZQKWOKULQ-QPGFMSSHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC(C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)COCc1ccc(Br)cc1)C(C)C)c2ncccc2
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)N)NC(=O)C(C)NC(=O)CC(C(COCc1ccc(cc1)Br)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](COCc1ccc(Br)cc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C[C@@H]([C@H](COCc1ccc(cc1)Br)NC(=O)[C@H](C(C)C)NC(=O)c2ccccn2)O
Name:N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE
ChEMBL: CHEMBL112598
ZINC: ZINC000003925707
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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