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BioLiP

PDB CCD ID: 1IN
Number of entries in BioLiP: 4
Chemical formula: C35 H51 N5 O5
InChI: InChI=1S/C35H51N5O5/c1-24-12-14-30(42)32(24)37-33(44)27(19-25-9-6-5-7-10-25)20-28(41)22-39-17-18-40(23-29(39)34(45)38-35(2,3)4)31(43)15-13-26-11-8-16-36-21-26/h5-11,16,21,24,27-30,32,41-42H,12-15,17-20,22-23H2,1-4H3,(H,37,44)(H,38,45)/t24-,27+,28-,29-,30+,32-/m0/s1
InChIKey: ITUWYDLENJLLBB-FJPQDTJVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
CACTVS 3.341C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
CACTVS 3.341C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
ACDLabs 10.04O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN4C(C(=O)NC(C)(C)C)CN(C(=O)CCc3cccnc3)CC4
Name:1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE;
L-738,317
ZINC: ZINC000024703513
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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