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- ChemComp-618: (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 618
NameName: (3R,6R,9ar)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9A-hexahydro[1,3]thiazolo[3,2-A]azepine-3-carboxamide

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Chemical information

Composition
Formula: C25H32N6O3S / Number of atoms: 67 / Formula weight: 496.625 / Formal charge: 0
Others

2i3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 618 / Model coordinates PDB-ID: 2I3I
History
Create componentAug 21, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C
CACTVS 3.341CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[CH](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)c2ccccc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(C)NC)(C)C

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SMILES CANONICAL

CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cc(n(n1)c2ccccc2)NC(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4)NC(=O)[C@H](C)NC)(C)C

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InChI

InChI 1.03InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1

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InChIKey

InChI 1.03WIYCWFZPNIUIGJ-RCVZYCBYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide
OpenEye OEToolkits 1.5.0(3R,6R,9aR)-2,2-dimethyl-6-[[(2S)-2-methylaminopropanoyl]amino]-N-(5-methyl-2-phenyl-pyrazol-3-yl)-5-oxo-3,6,9,9a-tetrahydro-[1,3]thiazolo[2,3-g]azepine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2i3i:
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic

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