SEQ2FUN

BioLiP

PDB CCD ID: IGN
Number of entries in BioLiP: 2
Chemical formula: C21 H38 N6 O4
InChI: InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N)N)NCC(=O)O
ACDLabs 10.04O=C(N1C(C(=O)NCCCNC(=[N@H])N)CCCC1)C(NCC(=O)O)CC2CCCCC2
CACTVS 3.341NC(=N)NCCCNC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC(O)=O
OpenEye OEToolkits 1.5.0C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCNC(=N)N)NCC(=O)O
CACTVS 3.341NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O
Name:{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID;
INOGATRAN (ASTRA-ZENECA)
ChEMBL: CHEMBL114715
ZINC: ZINC000003794149
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).