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BioLiP

PDB CCD ID: 8W4
Number of entries in BioLiP: 3
Chemical formula: C36 H43 N5 O5 S
InChI: InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1
InChIKey: WBWSVNAKBNLSOJ-WXWREJFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)C(=O)NC(Cc4ccccc4)C(C5C(=O)N(CCN5)Cc6ccccc6)O
ACDLabs 12.01c1c(cccc1)CC(NC(=O)c2cc4c3c(c2)c(CC)cn3CC(S(=O)(N4C)=O)(C)C)C(C6NCCN(Cc5ccccc5)C6=O)O
OpenEye OEToolkits 2.0.6CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H]([C@H]5C(=O)N(CCN5)Cc6ccccc6)O
CACTVS 3.385CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]5NCCN(Cc6ccccc6)C5=O
CACTVS 3.385CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH]5NCCN(Cc6ccccc6)C5=O
Name:N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
ChEMBL: CHEMBL4065655
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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