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BioLiP Library

PDB CCD ID: ESH
Number of entries in BioLiP: 1
Chemical formula: C26 H31 Cl N4 O
InChI: InChI=1S/C26H31ClN4O/c1-15(2)23-21-20-4-3-13-30(20)24(17-7-9-18(10-8-17)25(28)29)22(21)26(32)31(23)14-16-5-11-19(27)12-6-16/h5-12,15,20-24H,3-4,13-14H2,1-2H3,(H3,28,29)/t20-,21-,22-,23+,24-/m0/s1
InChIKey: LVAIBFBNGXNDPW-NLPWIYRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc(cc5)Cl)C(C)C)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(cc5)Cl)C(C)C)/N
CACTVS 3.341CC(C)[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc(Cl)cc4)c5ccc(cc5)C(N)=N
CACTVS 3.341CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc(Cl)cc4)c5ccc(cc5)C(N)=N
ACDLabs 10.04Clc1ccc(cc1)CN2C(=O)C5C(C2C(C)C)C3N(CCC3)C5c4ccc(C(=[N@H])N)cc4
Name:4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE
ChEMBL: CHEMBL1232575
ZINC: ZINC000016051885
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)(download the PDF file).
  • 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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