Chemical Components in the PDB

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618 : Summary

Code

618

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
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

Formula

C25 H32 N6 O3 S

Formal charge

0

Molecular weight

496.625 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

WIYCWFZPNIUIGJ-RCVZYCBYSA-N
618

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned