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BioLiP

PDB CCD ID: IN4
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
InChIKey: PVALLOSAENRPQO-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
CACTVS 3.341COC(=O)C[CH](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)[C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N
ACDLabs 10.04O=C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)C(CCc2ccc(cc2)C(=N)N)CC(=O)OC)N
Name:+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
DrugBank: DB07985
ZINC: ZINC000002043393
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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