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BioLiP

PDB CCD ID: CCR
Number of entries in BioLiP: 2
Chemical formula: C29 H39 N5 O7 S
InChI: InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1
InChIKey: ZOXOKTJHZSUHRJ-XZOQPEGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
ACDLabs 12.01O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
Name:[N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE;
CRC200 (CHIRON-BEHRING)
ChEMBL: CHEMBL1231689
DrugBank: DB03081
ZINC: ZINC000003807259
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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