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BioLiP

PDB CCD ID: D7M
Number of entries in BioLiP: 1
Chemical formula: C21 H34 N4 O3 S
InChI: InChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)23-11-12-29-15-18(25-17-8-4-5-9-17)19(26)24-14-16-7-6-10-22-13-16/h6-7,10,13,17-18,25H,4-5,8-9,11-12,14-15H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKey: KBEZAWKDMPYHEN-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc1)NC2CCCC2
CACTVS 3.385CC(C)(C)OC(=O)NCCSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2
CACTVS 3.385CC(C)(C)OC(=O)NCCSC[CH](NC1CCCC1)C(=O)NCc2cccnc2
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2
ACDLabs 12.01C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2CCCC2)=O
Name:tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)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)(download the PDF file).
  • 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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