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BioLiP Library

PDB CCD ID: NA9
Number of entries in BioLiP: 1
Chemical formula: C22 H34 N6 O4
InChI: InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1
InChIKey: XVBUQSSETBYPJB-KBXCAEBGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cn1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)/N
CACTVS 3.341C[C@H](N(C)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O)C(CC2CCCCC2)NCC(=O)O)N
ACDLabs 10.04O=C(O)CNC(C(=O)N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2CCCCC2
Name:N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE;
2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXOPROPAN-2- YLAMINO)ACETIC ACID
ChEMBL: CHEMBL208262
ZINC: ZINC000016051758
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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