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BioLiP Library

PDB CCD ID: C1G
Number of entries in BioLiP: 2
Chemical formula: C18 H29 N5 O3 S
InChI: InChI=1S/C18H29N5O3S/c1-12(13-5-9-27-11-13)22-15(24)18(6-3-7-18)16(25)23-14(10-19)4-2-8-21-17(20)26/h5,9,11-12,14H,2-4,6-8,10,19H2,1H3,(H,22,24)(H,23,25)(H3,20,21,26)/t12-,14+/m1/s1
InChIKey: QWGHBARYVOPELP-OCCSQVGLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)C1(CCC1)C(=O)N[CH](CN)CCCNC(N)=O)c2cscc2
OpenEye OEToolkits 2.0.6CC(c1ccsc1)NC(=O)C2(CCC2)C(=O)NC(CCCNC(=O)N)CN
OpenEye OEToolkits 2.0.6C[C@H](c1ccsc1)NC(=O)C2(CCC2)C(=O)N[C@@H](CCCNC(=O)N)CN
CACTVS 3.385C[C@@H](NC(=O)C1(CCC1)C(=O)N[C@H](CN)CCCNC(N)=O)c2cscc2
ACDLabs 12.01C(=O)(C1(CCC1)C(NC(CCCNC(N)=O)CN)=O)NC(C)c2ccsc2
Name:N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
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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