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BioLiP

PDB CCD ID: 2ZS
Number of entries in BioLiP: 2
Chemical formula: C31 H48 N4 O7 S
InChI: InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3)O
CACTVS 3.341CSC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3
CACTVS 3.341CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3)O
Name:N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide;
CP-80,794
ChEMBL: CHEMBL60550
ZINC: ZINC000003927469
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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