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BioLiP

PDB CCD ID: DJ1
Number of entries in BioLiP: 1
Chemical formula: C30 H41 N5 O3 S
InChI: InChI=1S/C30H41N5O3S/c1-30(2,3)38-29(37)35-24(15-22-18-32-26-13-7-6-12-25(22)26)19-39-20-27(34-23-10-4-5-11-23)28(36)33-17-21-9-8-14-31-16-21/h6-9,12-14,16,18,23-24,27,32,34H,4-5,10-11,15,17,19-20H2,1-3H3,(H,33,36)(H,35,37)/t24-,27-/m0/s1
InChIKey: AQDOXNFDADPPBW-IGKIAQTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)NC4CCCC4
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC4CCCC4
ACDLabs 12.01C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cnc3c2cccc3)NC(=O)OC(C)(C)C)CCCC4
Name:tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
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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