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BioLiP

PDB CCD ID: R5K
Number of entries in BioLiP: 1
Chemical formula: C26 H40 Cl N7 O3
InChI: InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
InChIKey: CGZSMDJLUHVSDB-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C(=O)NC2CCC3(CCCCC3)N(C2)CCNC(=O)CCCCNC(=N)N)Cl
CACTVS 3.385NC(=N)NCCCCC(=O)NCCN1C[CH](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCCCC(=O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(cc3)Cl
ACDLabs 12.01Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
CACTVS 3.385NC(=N)NCCCCC(=O)NCCN1C[C@@H](CCC12CCCCC2)NC(=O)C(=O)Nc3ccc(Cl)cc3
Name:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
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).
  • 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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