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BioLiP Library

PDB CCD ID: EV6
Number of entries in BioLiP: 1
Chemical formula: C22 H29 Cl N4 O
InChI: InChI=1S/C22H29ClN4O/c1-2-17(27-19-4-3-16(23)10-18(19)25-22(27)24)11-20(28)26-21-14-6-12-5-13(8-14)9-15(21)7-12/h3-4,10,12-15,17,21H,2,5-9,11H2,1H3,(H2,24,25)(H,26,28)/t12-,13+,14-,15+,17-,21-/m0/s1
InChIKey: KMAKOMVKNWTGPE-LIXZBVSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC(CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc5nc4N)Cl
ACDLabs 12.01O=C(NC3C1CC2CC(C1)CC3C2)CC(n4c5ccc(Cl)cc5nc4N)CC
CACTVS 3.370CC[CH](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45
CACTVS 3.370CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c(N)nc5cc(Cl)ccc45
OpenEye OEToolkits 1.7.2CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n4c5ccc(cc5nc4N)Cl
Name:(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide
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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