SEQ2FUN

BioLiP

PDB CCD ID: EV5
Number of entries in BioLiP: 1
Chemical formula: C19 H27 Cl N4 O
InChI: InChI=1S/C19H27ClN4O/c1-2-15(11-18(25)22-12-13-6-4-3-5-7-13)24-17-9-8-14(20)10-16(17)23-19(24)21/h8-10,13,15H,2-7,11-12H2,1H3,(H2,21,23)(H,22,25)/t15-/m0/s1
InChIKey: UKACQFCXAAAWAE-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl
ACDLabs 12.01O=C(NCC1CCCCC1)CC(n2c3ccc(Cl)cc3nc2N)CC
CACTVS 3.370CC[CH](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23
OpenEye OEToolkits 1.7.0CC[C@@H](CC(=O)NCC1CCCCC1)n2c3ccc(cc3nc2N)Cl
CACTVS 3.370CC[C@@H](CC(=O)NCC1CCCCC1)n2c(N)nc3cc(Cl)ccc23
Name:(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide
ChEMBL: CHEMBL1222240
ZINC: ZINC000058583410
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).