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BioLiP

PDB CCD ID: CMM
Number of entries in BioLiP: 2
Chemical formula: C30 H35 N5 O6
InChI: InChI=1S/C30H35N5O6/c1-41-29(40)24(34-25(36)15-20-4-3-13-35(17-20)30(31)32)14-19-9-7-18(8-10-19)11-12-21-5-2-6-22-23(16-33-26(21)22)27(37)28(38)39/h2,5-10,16,20,24,33H,3-4,11-15,17H2,1H3,(H3,31,32)(H,34,36)(H,38,39)/t20-,24+/m1/s1
InChIKey: YRVAENMKEUHMEX-YKSBVNFPSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc2ccc(cc2)CCc3cccc4c3ncc4C(=O)C(=O)O
OpenEye OEToolkits 1.5.0[H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC
CACTVS 3.341COC(=O)[CH](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[CH]4CCCN(C4)C(N)=N
CACTVS 3.341COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4)C(N)=N
Name:2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER
ZINC: ZINC000058638483
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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