ZLM Ligand Summary Page - RCSB PDB

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247,417Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API ZLM

(1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide

Created:	2021-05-05
Last modified:	2021-07-14

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1 entries where ZLM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	2
Bond Count	93
Aromatic Bond Count	11

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-6-ethyl-~{N}-[(1~{S})-1-[5-(2-ethyl-1-oxidanylidene-isoquinolin-6-yl)-1~{H}-imidazol-2-yl]-7,7-bis(oxidanyl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
Formula	C33 H47 N5 O4
Molecular Weight	577.757
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2ccc(cc2C=CN1CC)c1cnc([NH]1)C(CCCCCC(O)(O)CC)NC(=O)C1CC21CCN(CC)CC2
SMILES	CACTVS	3.385	CCN1CCC2(CC1)C[CH]2C(=O)N[CH](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
SMILES	OpenEye OEToolkits	2.0.7	CCC(CCCCCC(c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)C4CC45CCN(CC5)CC)(O)O
Canonical SMILES	CACTVS	3.385	CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)CC)c3[nH]c(cn3)c4ccc5C(=O)N(CC)C=Cc5c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(CCCCC[C@@H](c1[nH]c(cn1)c2ccc3c(c2)C=CN(C3=O)CC)NC(=O)[C@H]4CC45CCN(CC5)CC)(O)O
InChI	InChI	1.03	InChI=1S/C33H47N5O4/c1-4-33(41,42)14-9-7-8-10-27(36-30(39)26-21-32(26)15-18-37(5-2)19-16-32)29-34-22-28(35-29)24-11-12-25-23(20-24)13-17-38(6-3)31(25)40/h11-13,17,20,22,26-27,41-42H,4-10,14-16,18-19,21H2,1-3H3,(H,34,35)(H,36,39)/t26-,27+/m1/s1
InChIKey	InChI	1.03	UGJJVROKAWKMLZ-SXOMAYOGSA-N

Related Resource References

Resource Name	Reference
PubChem	155937506

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