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BioLiP

PDB CCD ID: 9KV
Number of entries in BioLiP: 2
Chemical formula: C31 H35 N3 O S
InChI: InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
InChIKey: AUFPVOAEDLSRHU-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6
ACDLabs 12.01n3c6c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c5ccc(c4ccccc4)s5)cccc6
Name:(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
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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