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BioLiP

PDB CCD ID: D81
Number of entries in BioLiP: 1
Chemical formula: C29 H42 N4 O2 S
InChI: InChI=1S/C29H42N4O2S/c1-22(35-29(2,3)4)32-26(17-23-11-6-5-7-12-23)20-36-21-27(33-25-14-8-9-15-25)28(34)31-19-24-13-10-16-30-18-24/h5-7,10-13,16,18,25-27,32-33H,1,8-9,14-15,17,19-21H2,2-4H3,(H,31,34)/t26-,27-/m0/s1
InChIKey: XSOXMZJIQQXOTI-SVBPBHIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H](C(=O)NCc2cccnc2)NC3CCCC3
CACTVS 3.385CC(C)(C)OC(=C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=C)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)NC3CCCC3
CACTVS 3.385CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3
ACDLabs 12.01C(C(=O)NCc1cccnc1)(CSCC(Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3
Name:S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
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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