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BioLiP

PDB CCD ID: 162
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N6 O4
InChI: InChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1
InChIKey: NWTFRWIXCVUIDS-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O
CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
ACDLabs 12.01O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3cc(C(=[N@H])N)n(c3)C
CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O
Name:(2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID
ZINC: ZINC000033821163
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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