SEQ2FUN

BioLiP

PDB CCD ID: 9L7
Number of entries in BioLiP: 2
Chemical formula: C34 H37 N3 O2
InChI: InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1
InChIKey: UYOADCMXWNRRPQ-HKBQPEDESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6
CACTVS 3.385O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6
ACDLabs 12.01c6c1c(n(c(n1)c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)=O)C5CCCCC5)ccc6
Name:(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).